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

C26H17ClN2O5S2 — CID 108722561

IUPAC3-(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
SMILESCOc1cc2sc(N3C(=O)C(O)=C(C(=O)c4cc5cc(Cl)ccc5o4)C3c3cccs3)nc2cc1C
InChIInChI=1S/C26H17ClN2O5S2/c1-12-8-15-20(11-17(12)33-2)36-26(28-15)29-22(19-4-3-7-35-19)21(24(31)25(29)32)23(30)18-10-13-9-14(27)5-6-16(13)34-18/h3-11,22,31H,1-2H3
InChIKeyNQKARFYYFYBCCT-UHFFFAOYSA-N
MW537.02 g/mol
LogP6.86
Rot. Bonds5

About 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

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 (PubChem CID 108722561) has the molecular formula C26H17ClN2O5S2 and a molecular weight of 537.02 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-(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
PubChem CID108722561
Molecular FormulaC26H17ClN2O5S2
Molecular Weight537.02 g/mol
Exact Mass536.03
IUPAC Name3-(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
SMILESCOc1cc2sc(N3C(=O)C(O)=C(C(=O)c4cc5cc(Cl)ccc5o4)C3c3cccs3)nc2cc1C
InChIInChI=1S/C26H17ClN2O5S2/c1-12-8-15-20(11-17(12)33-2)36-26(28-15)29-22(19-4-3-7-35-19)21(24(31)25(29)32)23(30)18-10-13-9-14(27)5-6-16(13)34-18/h3-11,22,31H,1-2H3
InChIKeyNQKARFYYFYBCCT-UHFFFAOYSA-N
XLogP6.86
TPSA92.87 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.02
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 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

3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-1-(6-methoxy-5-methyl-1,3-benzothiazol-2-yl)-2-pyridin-2-yl-2H-pyrrol-5-one
CID 108723415
(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
4-hydroxy-1-(6-methoxy-5-methyl-1,3-benzothiazol-2-yl)-3-(3-phenylpropanoyl)-2-thiophen-2-yl-2H-pyrrol-5-one
CID 108722560
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-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)-2H-pyrrol-5-one
CID 108700122
(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
3-(5-chloro-1-benzofuran-2-carbonyl)-1-(5,6-difluoro-1,3-benzothiazol-2-yl)-4-hydroxy-2-(3-methylphenyl)-2H-pyrrol-5-one
CID 108714665
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)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-hydroxy-2-(3-methoxyphenyl)-2H-pyrrol-5-one
CID 108700052
1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-thiophen-2-yl-2H-pyrrol-5-one
CID 108722476
1-(1H-benzimidazol-2-yl)-3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one
CID 108588701
1-(6-chloro-1,3-benzothiazol-2-yl)-4-hydroxy-2-(3-hydroxyphenyl)-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one
CID 4864608

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc2sc(N3C(=O)C(O)=C(C(=O)c4cc5cc(Cl)ccc5o4)C3c3cccs3)nc2cc1C.
What is the InChIKey of 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?
The InChIKey is NQKARFYYFYBCCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17ClN2O5S2/c1-12-8-15-20(11-17(12)33-2)36-26(28-15)29-22(19-4-3-7-35-19)21(24(31)25(29)32)23(30)18-10-13-9-14(27)5-6-16(13)34-18/h3-11,22,31H,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 537.02 g/mol, XLogP of 6.86, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 108722561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).