(2S)-2-(5-chloro-1,3-benzothiazol-2-yl)-2-cyano-N-phenylacetamide

C16H10ClN3OS — CID 99578086

IUPAC(2S)-2-(5-chloro-1,3-benzothiazol-2-yl)-2-cyano-N-phenylacetamide
SMILESN#C[C@@H](C(=O)Nc1ccccc1)c1nc2cc(Cl)ccc2s1
InChIInChI=1S/C16H10ClN3OS/c17-10-6-7-14-13(8-10)20-16(22-14)12(9-18)15(21)19-11-4-2-1-3-5-11/h1-8,12H,(H,19,21)/t12-/m0/s1
InChIKeyGCNPAVRPUZZIEI-LBPRGKRZSA-N
MW327.80 g/mol
LogP4.20
Rot. Bonds3

About (2S)-2-(5-chloro-1,3-benzothiazol-2-yl)-2-cyano-N-phenylacetamide

(2S)-2-(5-chloro-1,3-benzothiazol-2-yl)-2-cyano-N-phenylacetamide (PubChem CID 99578086) has the molecular formula C16H10ClN3OS and a molecular weight of 327.80 g/mol. Its IUPAC name is (2S)-2-(5-chloro-1,3-benzothiazol-2-yl)-2-cyano-N-phenylacetamide.

Molecular Properties

Compound Name(2S)-2-(5-chloro-1,3-benzothiazol-2-yl)-2-cyano-N-phenylacetamide
PubChem CID99578086
Molecular FormulaC16H10ClN3OS
Molecular Weight327.80 g/mol
Exact Mass327.02
IUPAC Name(2S)-2-(5-chloro-1,3-benzothiazol-2-yl)-2-cyano-N-phenylacetamide
SMILESN#C[C@@H](C(=O)Nc1ccccc1)c1nc2cc(Cl)ccc2s1
InChIInChI=1S/C16H10ClN3OS/c17-10-6-7-14-13(8-10)20-16(22-14)12(9-18)15(21)19-11-4-2-1-3-5-11/h1-8,12H,(H,19,21)/t12-/m0/s1
InChIKeyGCNPAVRPUZZIEI-LBPRGKRZSA-N
XLogP4.20
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.80
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-(1,3-benzothiazol-2-yl)-2-cyano-N-pyridin-4-ylacetamide
CID 94817456
2-(5-chloro-1,3-benzothiazol-2-yl)-5-(3-chlorophenyl)-3-oxopent-4-enenitrile
CID 76888138
(2R)-2-(5-chloro-1,3-benzothiazol-2-yl)-3-(2-methyl-1,3-thiazol-5-yl)-3-oxopropanenitrile
CID 95573005
(Z)-2-(5-chloro-1,3-benzothiazol-2-yl)-5-cyclopropyl-3-oxohex-4-enenitrile
CID 56796751
(2R)-2-(1,3-benzothiazol-2-yl)-2-cyano-N-prop-2-ynylacetamide
CID 100683219
(2R)-2-(1,3-benzothiazol-2-yl)-2-cyano-N-[6-(diethylamino)-3-pyridinyl]acetamide
CID 52504158
(2R)-2-(1,3-benzothiazol-2-yl)-4-(2,5-dichlorophenyl)sulfanyl-3-oxobutanenitrile
CID 2095549
(2S)-2-cyano-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-N-phenylacetamide
CID 97070615
(2R)-2-cyano-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-N-phenylacetamide
CID 97070616
(2R)-2-(1,3-benzothiazol-2-yl)-2-cyano-N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]acetamide
CID 95331033
(2R)-2-(1,3-benzothiazol-2-yl)-3-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-3-oxopropanenitrile
CID 51962109
3-amino-3-(5-chloro-1,3-benzothiazol-2-yl)propanoic acid
CID 18427339

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(5-chloro-1,3-benzothiazol-2-yl)-2-cyano-N-phenylacetamide?
The IUPAC name of (2S)-2-(5-chloro-1,3-benzothiazol-2-yl)-2-cyano-N-phenylacetamide (CID 99578086) is (2S)-2-(5-chloro-1,3-benzothiazol-2-yl)-2-cyano-N-phenylacetamide.
What is the SMILES notation for (2S)-2-(5-chloro-1,3-benzothiazol-2-yl)-2-cyano-N-phenylacetamide?
The canonical SMILES for (2S)-2-(5-chloro-1,3-benzothiazol-2-yl)-2-cyano-N-phenylacetamide is N#C[C@@H](C(=O)Nc1ccccc1)c1nc2cc(Cl)ccc2s1.
What is the InChIKey of (2S)-2-(5-chloro-1,3-benzothiazol-2-yl)-2-cyano-N-phenylacetamide?
The InChIKey is GCNPAVRPUZZIEI-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H10ClN3OS/c17-10-6-7-14-13(8-10)20-16(22-14)12(9-18)15(21)19-11-4-2-1-3-5-11/h1-8,12H,(H,19,21)/t12-/m0/s1.
What are the key properties of (2S)-2-(5-chloro-1,3-benzothiazol-2-yl)-2-cyano-N-phenylacetamide?
(2S)-2-(5-chloro-1,3-benzothiazol-2-yl)-2-cyano-N-phenylacetamide has a molecular weight of 327.80 g/mol, XLogP of 4.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(5-chloro-1,3-benzothiazol-2-yl)-2-cyano-N-phenylacetamide is sourced from PubChem (CID 99578086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).