(2R)-3-(1-benzofuran-2-carbonyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one

C26H18N2O4S2 — CID 1033652

IUPAC(2R)-3-(1-benzofuran-2-carbonyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one
SMILESCc1cc(C)c2nc(N3C(=O)C(O)=C(C(=O)c4cc5ccccc5o4)[C@@H]3c3cccs3)sc2c1
InChIInChI=1S/C26H18N2O4S2/c1-13-10-14(2)21-19(11-13)34-26(27-21)28-22(18-8-5-9-33-18)20(24(30)25(28)31)23(29)17-12-15-6-3-4-7-16(15)32-17/h3-12,22,30H,1-2H3/t22-/m0/s1
InChIKeyIBJKWQZBLFIJGN-QFIPXVFZSA-N
MW486.57 g/mol
LogP6.50
Rot. Bonds4

About (2R)-3-(1-benzofuran-2-carbonyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one

(2R)-3-(1-benzofuran-2-carbonyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one (PubChem CID 1033652) has the molecular formula C26H18N2O4S2 and a molecular weight of 486.57 g/mol. Its IUPAC name is (2R)-3-(1-benzofuran-2-carbonyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one.

Molecular Properties

Compound Name(2R)-3-(1-benzofuran-2-carbonyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one
PubChem CID1033652
Molecular FormulaC26H18N2O4S2
Molecular Weight486.57 g/mol
Exact Mass486.07
IUPAC Name(2R)-3-(1-benzofuran-2-carbonyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one
SMILESCc1cc(C)c2nc(N3C(=O)C(O)=C(C(=O)c4cc5ccccc5o4)[C@@H]3c3cccs3)sc2c1
InChIInChI=1S/C26H18N2O4S2/c1-13-10-14(2)21-19(11-13)34-26(27-21)28-22(18-8-5-9-33-18)20(24(30)25(28)31)23(29)17-12-15-6-3-4-7-16(15)32-17/h3-12,22,30H,1-2H3/t22-/m0/s1
InChIKeyIBJKWQZBLFIJGN-QFIPXVFZSA-N
XLogP6.50
TPSA83.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.57
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2R)-3-(1-benzofuran-2-carbonyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-hydroxy-2-thiophen-2-yl-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-(1-benzofuran-2-carbonyl)-4-hydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)-2-thiophen-2-yl-2H-pyrrol-5-one
CID 1033639
(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
3-(1-benzofuran-2-carbonyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-hydroxy-2-pyridin-3-yl-2H-pyrrol-5-one
CID 3338609
3-(1-benzofuran-2-carbonyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-(4-ethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one
CID 3337625
3-(1-benzofuran-2-carbonyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one
CID 3330985
3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-1-(6-methoxy-5-methyl-1,3-benzothiazol-2-yl)-2-thiophen-2-yl-2H-pyrrol-5-one
CID 108722561
3-(1-benzofuran-2-carbonyl)-1-(3-chloro-2-methylphenyl)-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one
CID 108587441
1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2-phenyl-2H-pyrrol-5-one
CID 3811046
3-(1-benzofuran-2-carbonyl)-1-(5-chloro-2-hydroxyphenyl)-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one
CID 108588137
3-(5-bromo-1-benzofuran-2-carbonyl)-1-(5,6-difluoro-1,3-benzothiazol-2-yl)-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one
CID 108722320
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-propyl-2-thiophen-2-yl-2H-pyrrol-5-one
CID 108624291

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(1-benzofuran-2-carbonyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one?
The IUPAC name of (2R)-3-(1-benzofuran-2-carbonyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one (CID 1033652) is (2R)-3-(1-benzofuran-2-carbonyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one.
What is the SMILES notation for (2R)-3-(1-benzofuran-2-carbonyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one?
The canonical SMILES for (2R)-3-(1-benzofuran-2-carbonyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one is Cc1cc(C)c2nc(N3C(=O)C(O)=C(C(=O)c4cc5ccccc5o4)[C@@H]3c3cccs3)sc2c1.
What is the InChIKey of (2R)-3-(1-benzofuran-2-carbonyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one?
The InChIKey is IBJKWQZBLFIJGN-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H18N2O4S2/c1-13-10-14(2)21-19(11-13)34-26(27-21)28-22(18-8-5-9-33-18)20(24(30)25(28)31)23(29)17-12-15-6-3-4-7-16(15)32-17/h3-12,22,30H,1-2H3/t22-/m0/s1.
What are the key properties of (2R)-3-(1-benzofuran-2-carbonyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one?
(2R)-3-(1-benzofuran-2-carbonyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one has a molecular weight of 486.57 g/mol, XLogP of 6.50, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(1-benzofuran-2-carbonyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one is sourced from PubChem (CID 1033652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).