1-(4-chloro-1,3-benzothiazol-2-yl)-4-hydroxy-3-(5-methylthiophene-2-carbonyl)-2-(3-nitrophenyl)-2H-pyrrol-5-one

C23H14ClN3O5S2 — CID 58286251

IUPAC1-(4-chloro-1,3-benzothiazol-2-yl)-4-hydroxy-3-(5-methylthiophene-2-carbonyl)-2-(3-nitrophenyl)-2H-pyrrol-5-one
SMILESCc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4c(Cl)cccc4s3)C2c2cccc([N+](=O)[O-])c2)s1
InChIInChI=1S/C23H14ClN3O5S2/c1-11-8-9-16(33-11)20(28)17-19(12-4-2-5-13(10-12)27(31)32)26(22(30)21(17)29)23-25-18-14(24)6-3-7-15(18)34-23/h2-10,19,29H,1H3
InChIKeyKKSBUVAJHZCYOA-UHFFFAOYSA-N
MW511.97 g/mol
LogP6.01
Rot. Bonds5

About 1-(4-chloro-1,3-benzothiazol-2-yl)-4-hydroxy-3-(5-methylthiophene-2-carbonyl)-2-(3-nitrophenyl)-2H-pyrrol-5-one

1-(4-chloro-1,3-benzothiazol-2-yl)-4-hydroxy-3-(5-methylthiophene-2-carbonyl)-2-(3-nitrophenyl)-2H-pyrrol-5-one (PubChem CID 58286251) has the molecular formula C23H14ClN3O5S2 and a molecular weight of 511.97 g/mol. Its IUPAC name is 1-(4-chloro-1,3-benzothiazol-2-yl)-4-hydroxy-3-(5-methylthiophene-2-carbonyl)-2-(3-nitrophenyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name1-(4-chloro-1,3-benzothiazol-2-yl)-4-hydroxy-3-(5-methylthiophene-2-carbonyl)-2-(3-nitrophenyl)-2H-pyrrol-5-one
PubChem CID58286251
Molecular FormulaC23H14ClN3O5S2
Molecular Weight511.97 g/mol
Exact Mass511.01
IUPAC Name1-(4-chloro-1,3-benzothiazol-2-yl)-4-hydroxy-3-(5-methylthiophene-2-carbonyl)-2-(3-nitrophenyl)-2H-pyrrol-5-one
SMILESCc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4c(Cl)cccc4s3)C2c2cccc([N+](=O)[O-])c2)s1
InChIInChI=1S/C23H14ClN3O5S2/c1-11-8-9-16(33-11)20(28)17-19(12-4-2-5-13(10-12)27(31)32)26(22(30)21(17)29)23-25-18-14(24)6-3-7-15(18)34-23/h2-10,19,29H,1H3
InChIKeyKKSBUVAJHZCYOA-UHFFFAOYSA-N
XLogP6.01
TPSA113.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.97
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-(4-chloro-1,3-benzothiazol-2-yl)-4-hydroxy-3-(5-methylthiophene-2-carbonyl)-2-(3-nitrophenyl)-2H-pyrrol-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-3-acetyl-1-(1,3-benzothiazol-2-yl)-4-hydroxy-2-(3-nitrophenyl)-2H-pyrrol-5-one
CID 7478389
[3-[1-(4-chloro-1,3-benzothiazol-2-yl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-5-oxo-2H-pyrrol-2-yl]phenyl]azanium
CID 145494763
1-(6-ethyl-1,3-benzothiazol-2-yl)-4-hydroxy-2-(3-nitrophenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 3734046
methyl 2-[4-hydroxy-2-(3-nitrophenyl)-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 2909469
4-hydroxy-1-(6-methoxy-1,3-benzothiazol-2-yl)-3-(5-methylthiophene-2-carbonyl)-2-phenyl-2H-pyrrol-5-one
CID 58286173
1-(4-chloro-1,3-benzothiazol-2-yl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-[4-(trifluoromethyl)phenyl]-2H-pyrrol-5-one
CID 58286018
4-hydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)-2-(3-nitrophenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
CID 4696945
1-(6-fluoro-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)-4-hydroxy-3-(5-methylthiophene-2-carbonyl)-2H-pyrrol-5-one
CID 58286177
1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(3-nitrophenyl)-2H-pyrrol-5-one
CID 4734097
3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-(4-methyl-1,3-thiazol-2-yl)-2-(3-nitrophenyl)-2H-pyrrol-5-one
CID 18828724
1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(3-nitrophenyl)-2H-pyrrol-5-one
CID 4733850
4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-(6-nitro-1,3-benzothiazol-2-yl)-2-phenyl-2H-pyrrol-5-one
CID 58285998

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-1,3-benzothiazol-2-yl)-4-hydroxy-3-(5-methylthiophene-2-carbonyl)-2-(3-nitrophenyl)-2H-pyrrol-5-one?
The IUPAC name of 1-(4-chloro-1,3-benzothiazol-2-yl)-4-hydroxy-3-(5-methylthiophene-2-carbonyl)-2-(3-nitrophenyl)-2H-pyrrol-5-one (CID 58286251) is 1-(4-chloro-1,3-benzothiazol-2-yl)-4-hydroxy-3-(5-methylthiophene-2-carbonyl)-2-(3-nitrophenyl)-2H-pyrrol-5-one.
What is the SMILES notation for 1-(4-chloro-1,3-benzothiazol-2-yl)-4-hydroxy-3-(5-methylthiophene-2-carbonyl)-2-(3-nitrophenyl)-2H-pyrrol-5-one?
The canonical SMILES for 1-(4-chloro-1,3-benzothiazol-2-yl)-4-hydroxy-3-(5-methylthiophene-2-carbonyl)-2-(3-nitrophenyl)-2H-pyrrol-5-one is Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4c(Cl)cccc4s3)C2c2cccc([N+](=O)[O-])c2)s1.
What is the InChIKey of 1-(4-chloro-1,3-benzothiazol-2-yl)-4-hydroxy-3-(5-methylthiophene-2-carbonyl)-2-(3-nitrophenyl)-2H-pyrrol-5-one?
The InChIKey is KKSBUVAJHZCYOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14ClN3O5S2/c1-11-8-9-16(33-11)20(28)17-19(12-4-2-5-13(10-12)27(31)32)26(22(30)21(17)29)23-25-18-14(24)6-3-7-15(18)34-23/h2-10,19,29H,1H3.
What are the key properties of 1-(4-chloro-1,3-benzothiazol-2-yl)-4-hydroxy-3-(5-methylthiophene-2-carbonyl)-2-(3-nitrophenyl)-2H-pyrrol-5-one?
1-(4-chloro-1,3-benzothiazol-2-yl)-4-hydroxy-3-(5-methylthiophene-2-carbonyl)-2-(3-nitrophenyl)-2H-pyrrol-5-one has a molecular weight of 511.97 g/mol, XLogP of 6.01, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-1,3-benzothiazol-2-yl)-4-hydroxy-3-(5-methylthiophene-2-carbonyl)-2-(3-nitrophenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 58286251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).