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

C28H28N4O3S — CID 108719975

IUPAC2-(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
SMILESCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4sc(C)nc4C)C3c3ccc(C(C)(C)C)cc3)[nH]c2c1
InChIInChI=1S/C28H28N4O3S/c1-14-7-12-19-20(13-14)31-27(30-19)32-22(17-8-10-18(11-9-17)28(4,5)6)21(24(34)26(32)35)23(33)25-15(2)29-16(3)36-25/h7-13,22,34H,1-6H3,(H,30,31)
InChIKeyAOFGHIMIBJISLV-UHFFFAOYSA-N
MW500.62 g/mol
LogP6.03
Rot. Bonds4

About 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

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 (PubChem CID 108719975) has the molecular formula C28H28N4O3S and a molecular weight of 500.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID108719975
Molecular FormulaC28H28N4O3S
Molecular Weight500.62 g/mol
Exact Mass500.19
IUPAC Name2-(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
SMILESCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4sc(C)nc4C)C3c3ccc(C(C)(C)C)cc3)[nH]c2c1
InChIInChI=1S/C28H28N4O3S/c1-14-7-12-19-20(13-14)31-27(30-19)32-22(17-8-10-18(11-9-17)28(4,5)6)21(24(34)26(32)35)23(33)25-15(2)29-16(3)36-25/h7-13,22,34H,1-6H3,(H,30,31)
InChIKeyAOFGHIMIBJISLV-UHFFFAOYSA-N
XLogP6.03
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.62
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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
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-(1H-benzimidazol-2-yl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(5-methylfuran-2-yl)-2H-pyrrol-5-one
CID 108609889
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
2-(4-tert-butylphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-propyl-2H-pyrrol-5-one
CID 108620896
2-(3,5-ditert-butyl-4-hydroxyphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)-2H-pyrrol-5-one
CID 4734902
1-(6-tert-butyl-1,3-benzothiazol-2-yl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-pyridin-2-yl-2H-pyrrol-5-one
CID 108723594
3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(2-hydroxy-5-methylphenyl)-2-pyridin-4-yl-2H-pyrrol-5-one
CID 108633705
1-(3,5-dimethylphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-phenyl-2H-pyrrol-5-one
CID 108638234
(2R)-2-(4-tert-butylphenyl)-1-[2-(diethylamino)ethyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2H-pyrrol-5-one
CID 28686101
2-[4-(diethylamino)phenyl]-1-(2,4-dimethylphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2H-pyrrol-5-one
CID 108711074
3-(2,2-dimethylpropanoyl)-4-hydroxy-1-(6-methoxy-1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)-2H-pyrrol-5-one
CID 108698482

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4sc(C)nc4C)C3c3ccc(C(C)(C)C)cc3)[nH]c2c1.
What is the InChIKey of 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?
The InChIKey is AOFGHIMIBJISLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O3S/c1-14-7-12-19-20(13-14)31-27(30-19)32-22(17-8-10-18(11-9-17)28(4,5)6)21(24(34)26(32)35)23(33)25-15(2)29-16(3)36-25/h7-13,22,34H,1-6H3,(H,30,31).
What are the key properties of 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?
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 has a molecular weight of 500.62 g/mol, XLogP of 6.03, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 108719975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).