3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-(4-methyl-1,3-thiazol-2-yl)-2-(3-nitrophenyl)-2H-pyrrol-5-one

C23H15N3O6S — CID 18828724

IUPAC3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-(4-methyl-1,3-thiazol-2-yl)-2-(3-nitrophenyl)-2H-pyrrol-5-one
SMILESCc1csc(N2C(=O)C(O)=C(C(=O)c3cc4ccccc4o3)C2c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C23H15N3O6S/c1-12-11-33-23(24-12)25-19(14-6-4-7-15(9-14)26(30)31)18(21(28)22(25)29)20(27)17-10-13-5-2-3-8-16(13)32-17/h2-11,19,28H,1H3
InChIKeyXJLVQVZOTQHIOH-UHFFFAOYSA-N
MW461.46 g/mol
LogP4.89
Rot. Bonds5

About 3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-(4-methyl-1,3-thiazol-2-yl)-2-(3-nitrophenyl)-2H-pyrrol-5-one

3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-(4-methyl-1,3-thiazol-2-yl)-2-(3-nitrophenyl)-2H-pyrrol-5-one (PubChem CID 18828724) has the molecular formula C23H15N3O6S and a molecular weight of 461.46 g/mol. Its IUPAC name is 3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-(4-methyl-1,3-thiazol-2-yl)-2-(3-nitrophenyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-(4-methyl-1,3-thiazol-2-yl)-2-(3-nitrophenyl)-2H-pyrrol-5-one
PubChem CID18828724
Molecular FormulaC23H15N3O6S
Molecular Weight461.46 g/mol
Exact Mass461.07
IUPAC Name3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-(4-methyl-1,3-thiazol-2-yl)-2-(3-nitrophenyl)-2H-pyrrol-5-one
SMILESCc1csc(N2C(=O)C(O)=C(C(=O)c3cc4ccccc4o3)C2c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C23H15N3O6S/c1-12-11-33-23(24-12)25-19(14-6-4-7-15(9-14)26(30)31)18(21(28)22(25)29)20(27)17-10-13-5-2-3-8-16(13)32-17/h2-11,19,28H,1H3
InChIKeyXJLVQVZOTQHIOH-UHFFFAOYSA-N
XLogP4.89
TPSA126.78 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.46
LogP ≤ 54.89
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'}

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Related Compounds

3-(1-benzofuran-2-carbonyl)-4-hydroxy-2-(5-methylfuran-2-yl)-1-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-5-one
CID 18828737
3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-(4-methyl-1,3-thiazol-2-yl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one
CID 18828735
4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2-(3-nitrophenyl)-2H-pyrrol-5-one
CID 58285967
3-(1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-nitrophenyl)-1-(2-phenylethyl)-2H-pyrrol-5-one
CID 3316718
(2R)-3-(1-benzofuran-2-carbonyl)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-hydroxy-2-phenyl-2H-pyrrol-5-one
CID 1244515
3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-(5-methyl-1,2-oxazol-3-yl)-2-(4-nitrophenyl)-2H-pyrrol-5-one
CID 4669114
3-(1-benzofuran-2-carbonyl)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-hydroxy-2-(4-methylphenyl)-2H-pyrrol-5-one
CID 18828679
3-(1-benzofuran-2-carbonyl)-4-hydroxy-1,2-bis(3-methylphenyl)-2H-pyrrol-5-one
CID 108618701
3-(1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-hydroxyphenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)-2H-pyrrol-5-one
CID 3412873
7-methyl-2-(4-methyl-1,3-thiazol-2-yl)-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 3897236
3-(1-benzofuran-2-carbonyl)-2-(4-bromophenyl)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-hydroxy-2H-pyrrol-5-one
CID 18828689
(2S)-3-(furan-2-carbonyl)-4-hydroxy-2-(3-nitrophenyl)-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one
CID 97037417

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-(4-methyl-1,3-thiazol-2-yl)-2-(3-nitrophenyl)-2H-pyrrol-5-one?
The IUPAC name of 3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-(4-methyl-1,3-thiazol-2-yl)-2-(3-nitrophenyl)-2H-pyrrol-5-one (CID 18828724) is 3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-(4-methyl-1,3-thiazol-2-yl)-2-(3-nitrophenyl)-2H-pyrrol-5-one.
What is the SMILES notation for 3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-(4-methyl-1,3-thiazol-2-yl)-2-(3-nitrophenyl)-2H-pyrrol-5-one?
The canonical SMILES for 3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-(4-methyl-1,3-thiazol-2-yl)-2-(3-nitrophenyl)-2H-pyrrol-5-one is Cc1csc(N2C(=O)C(O)=C(C(=O)c3cc4ccccc4o3)C2c2cccc([N+](=O)[O-])c2)n1.
What is the InChIKey of 3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-(4-methyl-1,3-thiazol-2-yl)-2-(3-nitrophenyl)-2H-pyrrol-5-one?
The InChIKey is XJLVQVZOTQHIOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15N3O6S/c1-12-11-33-23(24-12)25-19(14-6-4-7-15(9-14)26(30)31)18(21(28)22(25)29)20(27)17-10-13-5-2-3-8-16(13)32-17/h2-11,19,28H,1H3.
What are the key properties of 3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-(4-methyl-1,3-thiazol-2-yl)-2-(3-nitrophenyl)-2H-pyrrol-5-one?
3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-(4-methyl-1,3-thiazol-2-yl)-2-(3-nitrophenyl)-2H-pyrrol-5-one has a molecular weight of 461.46 g/mol, XLogP of 4.89, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-(4-methyl-1,3-thiazol-2-yl)-2-(3-nitrophenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 18828724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).