2-[(Z,3Z)-3-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-1-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-1-en-2-yl]benzoic acid

Update Time: 2025-04-25 16:33:36

	Common Name	2-[(Z,3Z)-3-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-1-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-1-en-2-yl]benzoic acid	English Name	2-[(Z,3Z)-3-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-1-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-1-en-2-yl]benzoic acid
	CAS NO.	N/A	Molecular Weight	520.1
	Density	N/A	Boiling Point	N/A
	Molecular Formula	C₂₈H₂₄ClN₂O₂S₂+	Melting Point	N/A
	MSDS	N/A	Flash Point	N/A
	Symbol	N/A	Signal Word	N/A

Properties

English Name	2-[(Z,3Z)-3-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-1-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-1-en-2-yl]benzoic acid

Molecular Formula	C28H24ClN2O2S2+
Molecular Weight	520.1
Exact Mass	519.0967731
LogP	8.40
Standard SMILES	CCN1C(=CC(=Cc2sc3ccccc3[n+]2CC)c2ccccc2C(=O)O)Sc2ccc(Cl)cc21
Canonical SMILES	CCN1C2=C(C=CC(=C2)Cl)SC1=CC(=CC3=[N+](C4=CC=CC=C4S3)CC)C5=CC=CC=C5C(=O)O
Isomeric SMILES	CCN\1C2=C(C=CC(=C2)Cl)S/C1=C\C(=C\C3=[N+](C4=CC=CC=C4S3)CC)\C5=CC=CC=C5C(=O)O
Standard InChI Identifier	InChI=1S/C28H23ClN2O2S2/c1-3-30-22-11-7-8-12-24(22)34-26(30)15-18(20-9-5-6-10-21(20)28(32)33)16-27-31(4-2)23-17-19(29)13-14-25(23)35-27/h5-17H,3-4H2,1-2H3/p+1
Standard InChI Key	QOUGOQIAPXHXKR-UHFFFAOYSA-O
Compound Complexity	836.00
computational chemistry	Hydrogen Bond Acceptor Count：5 Hydrogen Bond Donor Count：1 Rotatable Bond Count：6 Heavy Atom Count：35 Total Chiral Atom Count：0 Defined Chiral Atom Count：0 Undefined Chiral Atom Count：0 Total Chiral Bond Count：2 Defined Chiral Bond Count：2 Undefined Chiral Bond Count：0 Isotope Atom Count：0 Covalent Unit Count：1 Tautomer Count：-1 Monoisotopic Mass：519.0967731