4-chloro-N-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]benzamide

C19H19ClN2OS2 — CID 41125930

IUPAC4-chloro-N-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]benzamide
SMILESCSCCn1/c(=N/C(=O)c2ccc(Cl)cc2)sc2c(C)cc(C)cc21
InChIInChI=1S/C19H19ClN2OS2/c1-12-10-13(2)17-16(11-12)22(8-9-24-3)19(25-17)21-18(23)14-4-6-15(20)7-5-14/h4-7,10-11H,8-9H2,1-3H3/b21-19-
InChIKeyUQMJWRQISHICFI-VZCXRCSSSA-N
MW390.96 g/mol
LogP5.08
Rot. Bonds4

About 4-chloro-N-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]benzamide

4-chloro-N-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]benzamide (PubChem CID 41125930) has the molecular formula C19H19ClN2OS2 and a molecular weight of 390.96 g/mol. Its IUPAC name is 4-chloro-N-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]benzamide.

Molecular Properties

Compound Name4-chloro-N-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]benzamide
PubChem CID41125930
Molecular FormulaC19H19ClN2OS2
Molecular Weight390.96 g/mol
Exact Mass390.06
IUPAC Name4-chloro-N-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]benzamide
SMILESCSCCn1/c(=N/C(=O)c2ccc(Cl)cc2)sc2c(C)cc(C)cc21
InChIInChI=1S/C19H19ClN2OS2/c1-12-10-13(2)17-16(11-12)22(8-9-24-3)19(25-17)21-18(23)14-4-6-15(20)7-5-14/h4-7,10-11H,8-9H2,1-3H3/b21-19-
InChIKeyUQMJWRQISHICFI-VZCXRCSSSA-N
XLogP5.08
TPSA34.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.96
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 41125927
2,5-dichloro-N-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 30680555
N-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-4-nitrobenzamide
CID 41125933
3-(4-chlorophenyl)sulfanyl-N-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]propanamide
CID 30680578
N-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-fluorobenzamide
CID 41125937
N-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-1,3-benzothiazole-6-carboxamide
CID 41125981
N-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-(trifluoromethyl)benzamide
CID 30680554
N-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-2-ethylsulfonylbenzamide
CID 41126001
(E)-3-(2-chlorophenyl)-N-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]prop-2-enamide
CID 30680558
1-(4-chlorophenyl)sulfonyl-N-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]piperidine-3-carboxamide
CID 16862428
4-cyano-N-(5,7-dimethyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
CID 41136763
4-benzoyl-N-[6-chloro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 30680244

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]benzamide?
The IUPAC name of 4-chloro-N-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]benzamide (CID 41125930) is 4-chloro-N-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]benzamide.
What is the SMILES notation for 4-chloro-N-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]benzamide?
The canonical SMILES for 4-chloro-N-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]benzamide is CSCCn1/c(=N/C(=O)c2ccc(Cl)cc2)sc2c(C)cc(C)cc21.
What is the InChIKey of 4-chloro-N-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]benzamide?
The InChIKey is UQMJWRQISHICFI-VZCXRCSSSA-N. The full InChI is InChI=1S/C19H19ClN2OS2/c1-12-10-13(2)17-16(11-12)22(8-9-24-3)19(25-17)21-18(23)14-4-6-15(20)7-5-14/h4-7,10-11H,8-9H2,1-3H3/b21-19-.
What are the key properties of 4-chloro-N-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]benzamide?
4-chloro-N-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]benzamide has a molecular weight of 390.96 g/mol, XLogP of 5.08, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]benzamide is sourced from PubChem (CID 41125930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).