2-[3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]-3H-benzimidazole-5-carboxylic acid

C25H20N4O6S — CID 108700475

IUPAC2-[3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]-3H-benzimidazole-5-carboxylic acid
SMILESCOc1cccc(C2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2c2nc3ccc(C(=O)O)cc3[nH]2)c1
InChIInChI=1S/C25H20N4O6S/c1-11-22(36-12(2)26-11)20(30)18-19(13-5-4-6-15(9-13)35-3)29(23(32)21(18)31)25-27-16-8-7-14(24(33)34)10-17(16)28-25/h4-10,19,31H,1-3H3,(H,27,28)(H,33,34)
InChIKeyBBCTWUVEINBYFJ-UHFFFAOYSA-N
MW504.52 g/mol
LogP4.13
Rot. Bonds6

About 2-[3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]-3H-benzimidazole-5-carboxylic acid

2-[3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]-3H-benzimidazole-5-carboxylic acid (PubChem CID 108700475) has the molecular formula C25H20N4O6S and a molecular weight of 504.52 g/mol. Its IUPAC name is 2-[3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]-3H-benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]-3H-benzimidazole-5-carboxylic acid
PubChem CID108700475
Molecular FormulaC25H20N4O6S
Molecular Weight504.52 g/mol
Exact Mass504.11
IUPAC Name2-[3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]-3H-benzimidazole-5-carboxylic acid
SMILESCOc1cccc(C2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2c2nc3ccc(C(=O)O)cc3[nH]2)c1
InChIInChI=1S/C25H20N4O6S/c1-11-22(36-12(2)26-11)20(30)18-19(13-5-4-6-15(9-13)35-3)29(23(32)21(18)31)25-27-16-8-7-14(24(33)34)10-17(16)28-25/h4-10,19,31H,1-3H3,(H,27,28)(H,33,34)
InChIKeyBBCTWUVEINBYFJ-UHFFFAOYSA-N
XLogP4.13
TPSA145.71 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.52
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

1-(5,6-difluoro-1H-benzimidazol-2-yl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-2H-pyrrol-5-one
CID 108700301
3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-1-(2-methylphenyl)-2H-pyrrol-5-one
CID 108578091
2-(4-tert-butylphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(6-methyl-1H-benzimidazol-2-yl)-2H-pyrrol-5-one
CID 108719975
4-hydroxy-1-(6-methoxy-1H-benzimidazol-2-yl)-2-(3-methoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 108700308
3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(3-methoxyphenyl)-2-phenyl-2H-pyrrol-5-one
CID 108637644
1-(2,3-dimethylphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-2H-pyrrol-5-one
CID 108577743
2-[(3E)-3-[hydroxy-(4-methylphenyl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-3H-benzimidazole-5-carboxylic acid
CID 108700435
4-[3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzonitrile
CID 108578004
2-[4-hydroxy-2-(3-methylphenyl)-5-oxo-3-propanoyl-2H-pyrrol-1-yl]-3H-benzimidazole-5-carboxylic acid
CID 108715343
1-cyclopentyl-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-2H-pyrrol-5-one
CID 108614080
2-[(3E)-3-[hydroxy(naphthalen-1-yl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-3H-benzimidazole-5-carboxylic acid
CID 108700433
3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-1-[4-(2-methylpropoxy)phenyl]-2H-pyrrol-5-one
CID 108699118

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]-3H-benzimidazole-5-carboxylic acid?
The IUPAC name of 2-[3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]-3H-benzimidazole-5-carboxylic acid (CID 108700475) is 2-[3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]-3H-benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]-3H-benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]-3H-benzimidazole-5-carboxylic acid is COc1cccc(C2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2c2nc3ccc(C(=O)O)cc3[nH]2)c1.
What is the InChIKey of 2-[3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]-3H-benzimidazole-5-carboxylic acid?
The InChIKey is BBCTWUVEINBYFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4O6S/c1-11-22(36-12(2)26-11)20(30)18-19(13-5-4-6-15(9-13)35-3)29(23(32)21(18)31)25-27-16-8-7-14(24(33)34)10-17(16)28-25/h4-10,19,31H,1-3H3,(H,27,28)(H,33,34).
What are the key properties of 2-[3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]-3H-benzimidazole-5-carboxylic acid?
2-[3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]-3H-benzimidazole-5-carboxylic acid has a molecular weight of 504.52 g/mol, XLogP of 4.13, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]-3H-benzimidazole-5-carboxylic acid is sourced from PubChem (CID 108700475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).