4-benzoyl-N-[6-chloro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]benzamide

C24H19ClN2O2S2 — CID 30680244

IUPAC4-benzoyl-N-[6-chloro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]benzamide
SMILESCSCCn1/c(=N/C(=O)c2ccc(C(=O)c3ccccc3)cc2)sc2cc(Cl)ccc21
InChIInChI=1S/C24H19ClN2O2S2/c1-30-14-13-27-20-12-11-19(25)15-21(20)31-24(27)26-23(29)18-9-7-17(8-10-18)22(28)16-5-3-2-4-6-16/h2-12,15H,13-14H2,1H3/b26-24-
InChIKeyDNHLHBTXQHQBQI-LCUIJRPUSA-N
MW467.02 g/mol
LogP5.69
Rot. Bonds6

About 4-benzoyl-N-[6-chloro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]benzamide

4-benzoyl-N-[6-chloro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]benzamide (PubChem CID 30680244) has the molecular formula C24H19ClN2O2S2 and a molecular weight of 467.02 g/mol. Its IUPAC name is 4-benzoyl-N-[6-chloro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]benzamide.

Molecular Properties

Compound Name4-benzoyl-N-[6-chloro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]benzamide
PubChem CID30680244
Molecular FormulaC24H19ClN2O2S2
Molecular Weight467.02 g/mol
Exact Mass466.06
IUPAC Name4-benzoyl-N-[6-chloro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]benzamide
SMILESCSCCn1/c(=N/C(=O)c2ccc(C(=O)c3ccccc3)cc2)sc2cc(Cl)ccc21
InChIInChI=1S/C24H19ClN2O2S2/c1-30-14-13-27-20-12-11-19(25)15-21(20)31-24(27)26-23(29)18-9-7-17(8-10-18)22(28)16-5-3-2-4-6-16/h2-12,15H,13-14H2,1H3/b26-24-
InChIKeyDNHLHBTXQHQBQI-LCUIJRPUSA-N
XLogP5.69
TPSA51.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.02
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-benzoylimino-3-(2-methylsulfanylethyl)-1,3-benzothiazole-6-carboxylate
CID 40699993
N-[6-methyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-4-phenylbenzamide
CID 30680337
N-[6-chloro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-4-[methyl(propan-2-yl)sulfamoyl]benzamide
CID 121055487
N-[6-chloro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-2-ethylsulfanylbenzamide
CID 30680270
4-benzoyl-N-[5-methoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 30680492
N-[6-chloro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-2,5-dimethylbenzamide
CID 41124563
N-(6-chloro-3-propyl-1,3-benzothiazol-2-ylidene)-4-phenoxybenzamide
CID 43984663
4-benzoyl-N-(6-fluoro-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43984866
4-benzyl-N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]benzamide
CID 41125540
methyl 2-(3-methylbenzoyl)imino-3-(2-methylsulfanylethyl)-1,3-benzothiazole-6-carboxylate
CID 40699995
ethyl 3-(2-methylsulfanylethyl)-2-(4-phenoxybenzoyl)imino-1,3-benzothiazole-6-carboxylate
CID 30680485
N-[3-(2-methylsulfanylethyl)-6-nitro-1,3-benzothiazol-2-ylidene]-4-nitrobenzamide
CID 41125182

Frequently Asked Questions

What is the IUPAC name of 4-benzoyl-N-[6-chloro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]benzamide?
The IUPAC name of 4-benzoyl-N-[6-chloro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]benzamide (CID 30680244) is 4-benzoyl-N-[6-chloro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]benzamide.
What is the SMILES notation for 4-benzoyl-N-[6-chloro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]benzamide?
The canonical SMILES for 4-benzoyl-N-[6-chloro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]benzamide is CSCCn1/c(=N/C(=O)c2ccc(C(=O)c3ccccc3)cc2)sc2cc(Cl)ccc21.
What is the InChIKey of 4-benzoyl-N-[6-chloro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]benzamide?
The InChIKey is DNHLHBTXQHQBQI-LCUIJRPUSA-N. The full InChI is InChI=1S/C24H19ClN2O2S2/c1-30-14-13-27-20-12-11-19(25)15-21(20)31-24(27)26-23(29)18-9-7-17(8-10-18)22(28)16-5-3-2-4-6-16/h2-12,15H,13-14H2,1H3/b26-24-.
What are the key properties of 4-benzoyl-N-[6-chloro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]benzamide?
4-benzoyl-N-[6-chloro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]benzamide has a molecular weight of 467.02 g/mol, XLogP of 5.69, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzoyl-N-[6-chloro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]benzamide is sourced from PubChem (CID 30680244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).