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

C17H14ClN3O2S2 — CID 7372993

IUPAC(2R)-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(methylcarbamoyl)-2-phenylacetamide
SMILESCNC(=O)NC(=O)[C@H](Sc1nc2cc(Cl)ccc2s1)c1ccccc1
InChIInChI=1S/C17H14ClN3O2S2/c1-19-16(23)21-15(22)14(10-5-3-2-4-6-10)25-17-20-12-9-11(18)7-8-13(12)24-17/h2-9,14H,1H3,(H2,19,21,22,23)/t14-/m1/s1
InChIKeyVUXWUBORGFXQAZ-CQSZACIVSA-N
MW391.91 g/mol
LogP4.24
Rot. Bonds4

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

(2R)-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(methylcarbamoyl)-2-phenylacetamide (PubChem CID 7372993) has the molecular formula C17H14ClN3O2S2 and a molecular weight of 391.91 g/mol. Its IUPAC name is (2R)-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(methylcarbamoyl)-2-phenylacetamide.

Molecular Properties

Compound Name(2R)-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(methylcarbamoyl)-2-phenylacetamide
PubChem CID7372993
Molecular FormulaC17H14ClN3O2S2
Molecular Weight391.91 g/mol
Exact Mass391.02
IUPAC Name(2R)-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(methylcarbamoyl)-2-phenylacetamide
SMILESCNC(=O)NC(=O)[C@H](Sc1nc2cc(Cl)ccc2s1)c1ccccc1
InChIInChI=1S/C17H14ClN3O2S2/c1-19-16(23)21-15(22)14(10-5-3-2-4-6-10)25-17-20-12-9-11(18)7-8-13(12)24-17/h2-9,14H,1H3,(H2,19,21,22,23)/t14-/m1/s1
InChIKeyVUXWUBORGFXQAZ-CQSZACIVSA-N
XLogP4.24
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.91
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(ethylcarbamoyl)-2-phenylacetamide
CID 7757047
(2S)-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone
CID 7700605
(2S)-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(methylcarbamoyl)-2-phenylacetamide
CID 7246804
(2R)-N-(methylcarbamoyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-phenylacetamide
CID 7474505
(2R)-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(3-chlorophenyl)propanamide
CID 7795830
(2S)-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(3-chlorophenyl)propanamide
CID 7795829
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]acetamide
CID 10500759
(2R)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(3-chloro-4-methoxyphenyl)-2-phenylacetamide
CID 2434025
(2S)-N-(4-acetamidophenyl)-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]propanamide
CID 8642974
(2R)-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(2-methoxyphenyl)propanamide
CID 7795905
(2S)-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-cyclohexylpropanamide
CID 7372976
(2R)-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-cyclohexylpropanamide
CID 7372977

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(methylcarbamoyl)-2-phenylacetamide?
The IUPAC name of (2R)-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(methylcarbamoyl)-2-phenylacetamide (CID 7372993) is (2R)-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(methylcarbamoyl)-2-phenylacetamide.
What is the SMILES notation for (2R)-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(methylcarbamoyl)-2-phenylacetamide?
The canonical SMILES for (2R)-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(methylcarbamoyl)-2-phenylacetamide is CNC(=O)NC(=O)[C@H](Sc1nc2cc(Cl)ccc2s1)c1ccccc1.
What is the InChIKey of (2R)-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(methylcarbamoyl)-2-phenylacetamide?
The InChIKey is VUXWUBORGFXQAZ-CQSZACIVSA-N. The full InChI is InChI=1S/C17H14ClN3O2S2/c1-19-16(23)21-15(22)14(10-5-3-2-4-6-10)25-17-20-12-9-11(18)7-8-13(12)24-17/h2-9,14H,1H3,(H2,19,21,22,23)/t14-/m1/s1.
What are the key properties of (2R)-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(methylcarbamoyl)-2-phenylacetamide?
(2R)-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(methylcarbamoyl)-2-phenylacetamide has a molecular weight of 391.91 g/mol, XLogP of 4.24, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(methylcarbamoyl)-2-phenylacetamide is sourced from PubChem (CID 7372993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).