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

C16H13ClN2O3S3 — CID 71456673

IUPAC2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-methylsulfonyl-2-phenylacetamide
SMILESCS(=O)(=O)NC(=O)C(Sc1nc2cc(Cl)ccc2s1)c1ccccc1
InChIInChI=1S/C16H13ClN2O3S3/c1-25(21,22)19-15(20)14(10-5-3-2-4-6-10)24-16-18-12-9-11(17)7-8-13(12)23-16/h2-9,14H,1H3,(H,19,20)
InChIKeyNSPVFFZZDPHABN-UHFFFAOYSA-N
MW412.95 g/mol
LogP3.86
Rot. Bonds5

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

2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-methylsulfonyl-2-phenylacetamide (PubChem CID 71456673) has the molecular formula C16H13ClN2O3S3 and a molecular weight of 412.95 g/mol. Its IUPAC name is 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-methylsulfonyl-2-phenylacetamide.

Molecular Properties

Compound Name2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-methylsulfonyl-2-phenylacetamide
PubChem CID71456673
Molecular FormulaC16H13ClN2O3S3
Molecular Weight412.95 g/mol
Exact Mass411.98
IUPAC Name2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-methylsulfonyl-2-phenylacetamide
SMILESCS(=O)(=O)NC(=O)C(Sc1nc2cc(Cl)ccc2s1)c1ccccc1
InChIInChI=1S/C16H13ClN2O3S3/c1-25(21,22)19-15(20)14(10-5-3-2-4-6-10)24-16-18-12-9-11(17)7-8-13(12)23-16/h2-9,14H,1H3,(H,19,20)
InChIKeyNSPVFFZZDPHABN-UHFFFAOYSA-N
XLogP3.86
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.95
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-methylsulfonyl-2-phenylacetamide?
The IUPAC name of 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-methylsulfonyl-2-phenylacetamide (CID 71456673) is 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-methylsulfonyl-2-phenylacetamide.
What is the SMILES notation for 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-methylsulfonyl-2-phenylacetamide?
The canonical SMILES for 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-methylsulfonyl-2-phenylacetamide is CS(=O)(=O)NC(=O)C(Sc1nc2cc(Cl)ccc2s1)c1ccccc1.
What is the InChIKey of 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-methylsulfonyl-2-phenylacetamide?
The InChIKey is NSPVFFZZDPHABN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O3S3/c1-25(21,22)19-15(20)14(10-5-3-2-4-6-10)24-16-18-12-9-11(17)7-8-13(12)23-16/h2-9,14H,1H3,(H,19,20).
What are the key properties of 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-methylsulfonyl-2-phenylacetamide?
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-methylsulfonyl-2-phenylacetamide has a molecular weight of 412.95 g/mol, XLogP of 3.86, 5 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-methylsulfonyl-2-phenylacetamide is sourced from PubChem (CID 71456673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).