(2S)-3-acetyl-1-(1,3-benzothiazol-2-yl)-2-(2-chlorophenyl)-4-hydroxy-2H-pyrrol-5-one

C19H13ClN2O3S — CID 1112253

IUPAC(2S)-3-acetyl-1-(1,3-benzothiazol-2-yl)-2-(2-chlorophenyl)-4-hydroxy-2H-pyrrol-5-one
SMILESCC(=O)C1=C(O)C(=O)N(c2nc3ccccc3s2)[C@@H]1c1ccccc1Cl
InChIInChI=1S/C19H13ClN2O3S/c1-10(23)15-16(11-6-2-3-7-12(11)20)22(18(25)17(15)24)19-21-13-8-4-5-9-14(13)26-19/h2-9,16,24H,1H3/t16-/m1/s1
InChIKeyCHCNZKBGTSMEGO-MRXNPFEDSA-N
MW384.84 g/mol
LogP4.44
Rot. Bonds3

About (2S)-3-acetyl-1-(1,3-benzothiazol-2-yl)-2-(2-chlorophenyl)-4-hydroxy-2H-pyrrol-5-one

(2S)-3-acetyl-1-(1,3-benzothiazol-2-yl)-2-(2-chlorophenyl)-4-hydroxy-2H-pyrrol-5-one (PubChem CID 1112253) has the molecular formula C19H13ClN2O3S and a molecular weight of 384.84 g/mol. Its IUPAC name is (2S)-3-acetyl-1-(1,3-benzothiazol-2-yl)-2-(2-chlorophenyl)-4-hydroxy-2H-pyrrol-5-one.

Molecular Properties

Compound Name(2S)-3-acetyl-1-(1,3-benzothiazol-2-yl)-2-(2-chlorophenyl)-4-hydroxy-2H-pyrrol-5-one
PubChem CID1112253
Molecular FormulaC19H13ClN2O3S
Molecular Weight384.84 g/mol
Exact Mass384.03
IUPAC Name(2S)-3-acetyl-1-(1,3-benzothiazol-2-yl)-2-(2-chlorophenyl)-4-hydroxy-2H-pyrrol-5-one
SMILESCC(=O)C1=C(O)C(=O)N(c2nc3ccccc3s2)[C@@H]1c1ccccc1Cl
InChIInChI=1S/C19H13ClN2O3S/c1-10(23)15-16(11-6-2-3-7-12(11)20)22(18(25)17(15)24)19-21-13-8-4-5-9-14(13)26-19/h2-9,16,24H,1H3/t16-/m1/s1
InChIKeyCHCNZKBGTSMEGO-MRXNPFEDSA-N
XLogP4.44
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.84
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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(2S)-3-acetyl-1-(1,3-benzothiazol-2-yl)-4-hydroxy-2-(3-nitrophenyl)-2H-pyrrol-5-one
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1-(6-chloro-1,3-benzothiazol-2-yl)-2-(2,4-dichlorophenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2H-pyrrol-5-one
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(2S)-3-acetyl-2-(2-chlorophenyl)-4-hydroxy-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one
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1-(1,3-benzothiazol-2-yl)-2-(4-tert-butylphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2H-pyrrol-5-one
CID 108719888
1-(1,3-benzothiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2-pyridin-4-yl-2H-pyrrol-5-one
CID 108594512
3-acetyl-4-hydroxy-2-(2-methoxyphenyl)-1-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)-2H-pyrrol-5-one
CID 56688833
1-(6-chloro-1,3-benzothiazol-2-yl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(2-propoxyphenyl)-2H-pyrrol-5-one
CID 4734827

Frequently Asked Questions

What is the IUPAC name of (2S)-3-acetyl-1-(1,3-benzothiazol-2-yl)-2-(2-chlorophenyl)-4-hydroxy-2H-pyrrol-5-one?
The IUPAC name of (2S)-3-acetyl-1-(1,3-benzothiazol-2-yl)-2-(2-chlorophenyl)-4-hydroxy-2H-pyrrol-5-one (CID 1112253) is (2S)-3-acetyl-1-(1,3-benzothiazol-2-yl)-2-(2-chlorophenyl)-4-hydroxy-2H-pyrrol-5-one.
What is the SMILES notation for (2S)-3-acetyl-1-(1,3-benzothiazol-2-yl)-2-(2-chlorophenyl)-4-hydroxy-2H-pyrrol-5-one?
The canonical SMILES for (2S)-3-acetyl-1-(1,3-benzothiazol-2-yl)-2-(2-chlorophenyl)-4-hydroxy-2H-pyrrol-5-one is CC(=O)C1=C(O)C(=O)N(c2nc3ccccc3s2)[C@@H]1c1ccccc1Cl.
What is the InChIKey of (2S)-3-acetyl-1-(1,3-benzothiazol-2-yl)-2-(2-chlorophenyl)-4-hydroxy-2H-pyrrol-5-one?
The InChIKey is CHCNZKBGTSMEGO-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H13ClN2O3S/c1-10(23)15-16(11-6-2-3-7-12(11)20)22(18(25)17(15)24)19-21-13-8-4-5-9-14(13)26-19/h2-9,16,24H,1H3/t16-/m1/s1.
What are the key properties of (2S)-3-acetyl-1-(1,3-benzothiazol-2-yl)-2-(2-chlorophenyl)-4-hydroxy-2H-pyrrol-5-one?
(2S)-3-acetyl-1-(1,3-benzothiazol-2-yl)-2-(2-chlorophenyl)-4-hydroxy-2H-pyrrol-5-one has a molecular weight of 384.84 g/mol, XLogP of 4.44, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-acetyl-1-(1,3-benzothiazol-2-yl)-2-(2-chlorophenyl)-4-hydroxy-2H-pyrrol-5-one is sourced from PubChem (CID 1112253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).