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

C24H17BrN2O4S — CID 18828689

IUPAC3-(1-benzofuran-2-carbonyl)-2-(4-bromophenyl)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-hydroxy-2H-pyrrol-5-one
SMILESCc1nc(N2C(=O)C(O)=C(C(=O)c3cc4ccccc4o3)C2c2ccc(Br)cc2)sc1C
InChIInChI=1S/C24H17BrN2O4S/c1-12-13(2)32-24(26-12)27-20(14-7-9-16(25)10-8-14)19(22(29)23(27)30)21(28)18-11-15-5-3-4-6-17(15)31-18/h3-11,20,29H,1-2H3
InChIKeyYZQVTBAQIBJRKS-UHFFFAOYSA-N
MW509.38 g/mol
LogP6.05
Rot. Bonds4

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

3-(1-benzofuran-2-carbonyl)-2-(4-bromophenyl)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-hydroxy-2H-pyrrol-5-one (PubChem CID 18828689) has the molecular formula C24H17BrN2O4S and a molecular weight of 509.38 g/mol. Its IUPAC name is 3-(1-benzofuran-2-carbonyl)-2-(4-bromophenyl)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-hydroxy-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-(1-benzofuran-2-carbonyl)-2-(4-bromophenyl)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-hydroxy-2H-pyrrol-5-one
PubChem CID18828689
Molecular FormulaC24H17BrN2O4S
Molecular Weight509.38 g/mol
Exact Mass508.01
IUPAC Name3-(1-benzofuran-2-carbonyl)-2-(4-bromophenyl)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-hydroxy-2H-pyrrol-5-one
SMILESCc1nc(N2C(=O)C(O)=C(C(=O)c3cc4ccccc4o3)C2c2ccc(Br)cc2)sc1C
InChIInChI=1S/C24H17BrN2O4S/c1-12-13(2)32-24(26-12)27-20(14-7-9-16(25)10-8-14)19(22(29)23(27)30)21(28)18-11-15-5-3-4-6-17(15)31-18/h3-11,20,29H,1-2H3
InChIKeyYZQVTBAQIBJRKS-UHFFFAOYSA-N
XLogP6.05
TPSA83.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.38
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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
(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
1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-(1-benzofuran-2-carbonyl)-2-(4-bromophenyl)-4-hydroxy-2H-pyrrol-5-one
CID 3598999
3-(1-benzofuran-2-carbonyl)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-hydroxy-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one
CID 18828680
(2S)-3-(1-benzofuran-2-carbonyl)-2-(2,3-dimethoxyphenyl)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-hydroxy-2H-pyrrol-5-one
CID 1244518
(2R)-1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-(1-benzofuran-2-carbonyl)-2-(4-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one
CID 1033480
1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-(1-benzofuran-2-carbonyl)-2-[4-(dimethylamino)phenyl]-4-hydroxy-2H-pyrrol-5-one
CID 3529608
ethyl 2-[3-(1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-iodophenyl)-5-oxo-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 3249025
methyl 4-[1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-(1-benzofuran-2-carbonyl)-4-hydroxy-5-oxo-2H-pyrrol-2-yl]benzoate
CID 3283037
methyl 2-[3-(1-benzofuran-2-carbonyl)-2-[4-(dimethylamino)phenyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 5193749
(2S)-3-(1-benzofuran-2-carbonyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-hydroxy-2-(4-hydroxyphenyl)-2H-pyrrol-5-one
CID 1033654
prop-2-enyl 2-[3-(1-benzofuran-2-carbonyl)-2-(4-ethylphenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 3254197

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzofuran-2-carbonyl)-2-(4-bromophenyl)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-hydroxy-2H-pyrrol-5-one?
The IUPAC name of 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) is 3-(1-benzofuran-2-carbonyl)-2-(4-bromophenyl)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-hydroxy-2H-pyrrol-5-one.
What is the SMILES notation for 3-(1-benzofuran-2-carbonyl)-2-(4-bromophenyl)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-hydroxy-2H-pyrrol-5-one?
The canonical SMILES for 3-(1-benzofuran-2-carbonyl)-2-(4-bromophenyl)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-hydroxy-2H-pyrrol-5-one is Cc1nc(N2C(=O)C(O)=C(C(=O)c3cc4ccccc4o3)C2c2ccc(Br)cc2)sc1C.
What is the InChIKey of 3-(1-benzofuran-2-carbonyl)-2-(4-bromophenyl)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-hydroxy-2H-pyrrol-5-one?
The InChIKey is YZQVTBAQIBJRKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17BrN2O4S/c1-12-13(2)32-24(26-12)27-20(14-7-9-16(25)10-8-14)19(22(29)23(27)30)21(28)18-11-15-5-3-4-6-17(15)31-18/h3-11,20,29H,1-2H3.
What are the key properties of 3-(1-benzofuran-2-carbonyl)-2-(4-bromophenyl)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-hydroxy-2H-pyrrol-5-one?
3-(1-benzofuran-2-carbonyl)-2-(4-bromophenyl)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-hydroxy-2H-pyrrol-5-one has a molecular weight of 509.38 g/mol, XLogP of 6.05, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzofuran-2-carbonyl)-2-(4-bromophenyl)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-hydroxy-2H-pyrrol-5-one is sourced from PubChem (CID 18828689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).