1-(4-chlorophenyl)sulfonyl-N-[6-methyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]piperidine-3-carboxamide

C23H26ClN3O3S3 — CID 16862406

IUPAC1-(4-chlorophenyl)sulfonyl-N-[6-methyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]piperidine-3-carboxamide
SMILESCSCCn1/c(=N/C(=O)C2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)sc2cc(C)ccc21
InChIInChI=1S/C23H26ClN3O3S3/c1-16-5-10-20-21(14-16)32-23(27(20)12-13-31-2)25-22(28)17-4-3-11-26(15-17)33(29,30)19-8-6-18(24)7-9-19/h5-10,14,17H,3-4,11-13,15H2,1-2H3/b25-23-
InChIKeyTWEABJCSMFGNEC-BZZOAKBMSA-N
MW524.13 g/mol
LogP4.56
Rot. Bonds6

About 1-(4-chlorophenyl)sulfonyl-N-[6-methyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]piperidine-3-carboxamide

1-(4-chlorophenyl)sulfonyl-N-[6-methyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]piperidine-3-carboxamide (PubChem CID 16862406) has the molecular formula C23H26ClN3O3S3 and a molecular weight of 524.13 g/mol. Its IUPAC name is 1-(4-chlorophenyl)sulfonyl-N-[6-methyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-(4-chlorophenyl)sulfonyl-N-[6-methyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]piperidine-3-carboxamide
PubChem CID16862406
Molecular FormulaC23H26ClN3O3S3
Molecular Weight524.13 g/mol
Exact Mass523.08
IUPAC Name1-(4-chlorophenyl)sulfonyl-N-[6-methyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]piperidine-3-carboxamide
SMILESCSCCn1/c(=N/C(=O)C2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)sc2cc(C)ccc21
InChIInChI=1S/C23H26ClN3O3S3/c1-16-5-10-20-21(14-16)32-23(27(20)12-13-31-2)25-22(28)17-4-3-11-26(15-17)33(29,30)19-8-6-18(24)7-9-19/h5-10,14,17H,3-4,11-13,15H2,1-2H3/b25-23-
InChIKeyTWEABJCSMFGNEC-BZZOAKBMSA-N
XLogP4.56
TPSA71.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.13
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-chlorophenyl)sulfonyl-N-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]piperidine-3-carboxamide
CID 16862428
N-[6-chloro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-1-(4-chlorophenyl)sulfonylpiperidine-4-carboxamide
CID 44960703
N-[6-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 16863165
1-(benzenesulfonyl)-N-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]piperidine-3-carboxamide
CID 16862427
N-[3-(2-ethoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 16863160
1-(4-chlorophenyl)sulfonyl-N-(3-ethyl-6-propan-2-yl-1,3-benzothiazol-2-ylidene)piperidine-3-carboxamide
CID 16862276
N-(6-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 16861947
N-(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 16863081
N-[3-(2-ethoxyethyl)-6-methylsulfanyl-1,3-benzothiazol-2-ylidene]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 16863367
N-[6-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 16863150
N-[6-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 16863166
1-(4-methoxyphenyl)sulfonyl-N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)piperidine-3-carboxamide
CID 16863244

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)sulfonyl-N-[6-methyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]piperidine-3-carboxamide?
The IUPAC name of 1-(4-chlorophenyl)sulfonyl-N-[6-methyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]piperidine-3-carboxamide (CID 16862406) is 1-(4-chlorophenyl)sulfonyl-N-[6-methyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]piperidine-3-carboxamide.
What is the SMILES notation for 1-(4-chlorophenyl)sulfonyl-N-[6-methyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]piperidine-3-carboxamide?
The canonical SMILES for 1-(4-chlorophenyl)sulfonyl-N-[6-methyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]piperidine-3-carboxamide is CSCCn1/c(=N/C(=O)C2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)sc2cc(C)ccc21.
What is the InChIKey of 1-(4-chlorophenyl)sulfonyl-N-[6-methyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]piperidine-3-carboxamide?
The InChIKey is TWEABJCSMFGNEC-BZZOAKBMSA-N. The full InChI is InChI=1S/C23H26ClN3O3S3/c1-16-5-10-20-21(14-16)32-23(27(20)12-13-31-2)25-22(28)17-4-3-11-26(15-17)33(29,30)19-8-6-18(24)7-9-19/h5-10,14,17H,3-4,11-13,15H2,1-2H3/b25-23-.
What are the key properties of 1-(4-chlorophenyl)sulfonyl-N-[6-methyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]piperidine-3-carboxamide?
1-(4-chlorophenyl)sulfonyl-N-[6-methyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]piperidine-3-carboxamide has a molecular weight of 524.13 g/mol, XLogP of 4.56, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)sulfonyl-N-[6-methyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]piperidine-3-carboxamide is sourced from PubChem (CID 16862406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).