2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-methylsulfonylpentanamide

C13H15ClN2O3S3 — CID 71460357

IUPAC2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-methylsulfonylpentanamide
SMILESCCCC(Sc1nc2cc(Cl)ccc2s1)C(=O)NS(C)(=O)=O
InChIInChI=1S/C13H15ClN2O3S3/c1-3-4-11(12(17)16-22(2,18)19)21-13-15-9-7-8(14)5-6-10(9)20-13/h5-7,11H,3-4H2,1-2H3,(H,16,17)
InChIKeyPSOLULMELWKRFF-UHFFFAOYSA-N
MW378.93 g/mol
LogP3.29
Rot. Bonds6

About 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-methylsulfonylpentanamide

2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-methylsulfonylpentanamide (PubChem CID 71460357) has the molecular formula C13H15ClN2O3S3 and a molecular weight of 378.93 g/mol. Its IUPAC name is 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-methylsulfonylpentanamide.

Molecular Properties

Compound Name2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-methylsulfonylpentanamide
PubChem CID71460357
Molecular FormulaC13H15ClN2O3S3
Molecular Weight378.93 g/mol
Exact Mass377.99
IUPAC Name2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-methylsulfonylpentanamide
SMILESCCCC(Sc1nc2cc(Cl)ccc2s1)C(=O)NS(C)(=O)=O
InChIInChI=1S/C13H15ClN2O3S3/c1-3-4-11(12(17)16-22(2,18)19)21-13-15-9-7-8(14)5-6-10(9)20-13/h5-7,11H,3-4H2,1-2H3,(H,16,17)
InChIKeyPSOLULMELWKRFF-UHFFFAOYSA-N
XLogP3.29
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.93
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-Chloro-2-(methylthio)benzothiazole
CID 645746
2-(Benzothiazolylthio)acetamide
CID 716336
3-(5-Chloro-2-methyl-1,3-benzothiazol-3-ium-3-yl)propane-1-sulfonate
CID 2189339
3-(5-Chloro-benzothiazol-2-ylsulfanyl)-N-hydroxy-N-methyl-propionamide
CID 15005945
2-(5-Chloro-benzothiazol-2-ylsulfanyl)-ethylamine-N-hydroxy-N-methyl carboxamide
CID 15005968
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-methylsulfonylhexanamide
CID 71451339
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-methylsulfonyl-2-phenylacetamide
CID 71456673
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(4-nitrophenyl)sulfonylpentanamide
CID 127032267
3-[(5-Chloro-1,3-benzothiazol-2-yl)sulfanyl]-5,5-dimethyl-2-cyclohexen-1-one
CID 2817247
3-(4-chlorophenyl)sulfonyl-N-(2-methyl-1,3-benzothiazol-6-yl)propanamide
CID 2446492
3-[(5-Chloro-1,3-benzothiazol-2-yl)sulfanyl]oxolan-2-one
CID 2997986
rac-2-[(5-Chloro-1,3-benzothiazol-2-yl)thio]pentanoic Acid
CID 44479188

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-methylsulfonylpentanamide?
The IUPAC name of 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-methylsulfonylpentanamide (CID 71460357) is 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-methylsulfonylpentanamide.
What is the SMILES notation for 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-methylsulfonylpentanamide?
The canonical SMILES for 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-methylsulfonylpentanamide is CCCC(Sc1nc2cc(Cl)ccc2s1)C(=O)NS(C)(=O)=O.
What is the InChIKey of 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-methylsulfonylpentanamide?
The InChIKey is PSOLULMELWKRFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O3S3/c1-3-4-11(12(17)16-22(2,18)19)21-13-15-9-7-8(14)5-6-10(9)20-13/h5-7,11H,3-4H2,1-2H3,(H,16,17).
What are the key properties of 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-methylsulfonylpentanamide?
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-methylsulfonylpentanamide has a molecular weight of 378.93 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-methylsulfonylpentanamide is sourced from PubChem (CID 71460357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).