N-[6-chloro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-1-(4-chlorophenyl)sulfonylpiperidine-4-carboxamide

C22H23Cl2N3O3S3 — CID 44960703

IUPACN-[6-chloro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-1-(4-chlorophenyl)sulfonylpiperidine-4-carboxamide
SMILESCSCCn1/c(=N/C(=O)C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)sc2cc(Cl)ccc21
InChIInChI=1S/C22H23Cl2N3O3S3/c1-31-13-12-27-19-7-4-17(24)14-20(19)32-22(27)25-21(28)15-8-10-26(11-9-15)33(29,30)18-5-2-16(23)3-6-18/h2-7,14-15H,8-13H2,1H3/b25-22-
InChIKeyZQJNLQAPHLMIQG-LVWGJNHUSA-N
MW544.55 g/mol
LogP4.90
Rot. Bonds6

About N-[6-chloro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-1-(4-chlorophenyl)sulfonylpiperidine-4-carboxamide

N-[6-chloro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-1-(4-chlorophenyl)sulfonylpiperidine-4-carboxamide (PubChem CID 44960703) has the molecular formula C22H23Cl2N3O3S3 and a molecular weight of 544.55 g/mol. Its IUPAC name is N-[6-chloro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-1-(4-chlorophenyl)sulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[6-chloro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-1-(4-chlorophenyl)sulfonylpiperidine-4-carboxamide
PubChem CID44960703
Molecular FormulaC22H23Cl2N3O3S3
Molecular Weight544.55 g/mol
Exact Mass543.03
IUPAC NameN-[6-chloro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-1-(4-chlorophenyl)sulfonylpiperidine-4-carboxamide
SMILESCSCCn1/c(=N/C(=O)C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)sc2cc(Cl)ccc21
InChIInChI=1S/C22H23Cl2N3O3S3/c1-31-13-12-27-19-7-4-17(24)14-20(19)32-22(27)25-21(28)15-8-10-26(11-9-15)33(29,30)18-5-2-16(23)3-6-18/h2-7,14-15H,8-13H2,1H3/b25-22-
InChIKeyZQJNLQAPHLMIQG-LVWGJNHUSA-N
XLogP4.90
TPSA71.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.55
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-chlorophenyl)sulfonyl-N-[6-methyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]piperidine-3-carboxamide
CID 16862406
1-(4-chlorophenyl)sulfonyl-N-(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)piperidine-4-carboxamide
CID 42523290
N-[6-ethoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide
CID 44960521
1-(4-chlorophenyl)sulfonyl-N-[6-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]piperidine-4-carboxamide
CID 42523298
N-(6-chloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide
CID 42523248
N-[6-chloro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-2-(4-chlorophenyl)sulfonylacetamide
CID 41124577
1-(4-chlorophenyl)sulfonyl-N-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]piperidine-3-carboxamide
CID 16862428
methyl 2-[2-[1-(4-chlorophenyl)sulfonylpiperidine-4-carbonyl]imino-1,3-benzothiazol-3-yl]acetate
CID 42523303
N-(6-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 16861947
N-[6-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 16863165
N-[6-chloro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-2-(4-methylphenyl)sulfonylacetamide
CID 41124574
N-[6-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 16863166

Frequently Asked Questions

What is the IUPAC name of N-[6-chloro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-1-(4-chlorophenyl)sulfonylpiperidine-4-carboxamide?
The IUPAC name of N-[6-chloro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-1-(4-chlorophenyl)sulfonylpiperidine-4-carboxamide (CID 44960703) is N-[6-chloro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-1-(4-chlorophenyl)sulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-[6-chloro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-1-(4-chlorophenyl)sulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-[6-chloro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-1-(4-chlorophenyl)sulfonylpiperidine-4-carboxamide is CSCCn1/c(=N/C(=O)C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)sc2cc(Cl)ccc21.
What is the InChIKey of N-[6-chloro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-1-(4-chlorophenyl)sulfonylpiperidine-4-carboxamide?
The InChIKey is ZQJNLQAPHLMIQG-LVWGJNHUSA-N. The full InChI is InChI=1S/C22H23Cl2N3O3S3/c1-31-13-12-27-19-7-4-17(24)14-20(19)32-22(27)25-21(28)15-8-10-26(11-9-15)33(29,30)18-5-2-16(23)3-6-18/h2-7,14-15H,8-13H2,1H3/b25-22-.
What are the key properties of N-[6-chloro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-1-(4-chlorophenyl)sulfonylpiperidine-4-carboxamide?
N-[6-chloro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-1-(4-chlorophenyl)sulfonylpiperidine-4-carboxamide has a molecular weight of 544.55 g/mol, XLogP of 4.90, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-chloro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-1-(4-chlorophenyl)sulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 44960703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).