1-(6-chloro-1,3-benzothiazol-2-yl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(4-pentoxyphenyl)-2H-pyrrol-5-one

C32H27ClN2O6S — CID 4864602

IUPAC1-(6-chloro-1,3-benzothiazol-2-yl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(4-pentoxyphenyl)-2H-pyrrol-5-one
SMILESCCCCCOc1ccc(C2C(C(=O)c3cc4cccc(OC)c4o3)=C(O)C(=O)N2c2nc3ccc(Cl)cc3s2)cc1
InChIInChI=1S/C32H27ClN2O6S/c1-3-4-5-15-40-21-12-9-18(10-13-21)27-26(28(36)24-16-19-7-6-8-23(39-2)30(19)41-24)29(37)31(38)35(27)32-34-22-14-11-20(33)17-25(22)42-32/h6-14,16-17,27,37H,3-5,15H2,1-2H3
InChIKeyNZMBQYVZQLMBOG-UHFFFAOYSA-N
MW603.10 g/mol
LogP8.06
Rot. Bonds10

About 1-(6-chloro-1,3-benzothiazol-2-yl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(4-pentoxyphenyl)-2H-pyrrol-5-one

1-(6-chloro-1,3-benzothiazol-2-yl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(4-pentoxyphenyl)-2H-pyrrol-5-one (PubChem CID 4864602) has the molecular formula C32H27ClN2O6S and a molecular weight of 603.10 g/mol. Its IUPAC name is 1-(6-chloro-1,3-benzothiazol-2-yl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(4-pentoxyphenyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name1-(6-chloro-1,3-benzothiazol-2-yl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(4-pentoxyphenyl)-2H-pyrrol-5-one
PubChem CID4864602
Molecular FormulaC32H27ClN2O6S
Molecular Weight603.10 g/mol
Exact Mass602.13
IUPAC Name1-(6-chloro-1,3-benzothiazol-2-yl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(4-pentoxyphenyl)-2H-pyrrol-5-one
SMILESCCCCCOc1ccc(C2C(C(=O)c3cc4cccc(OC)c4o3)=C(O)C(=O)N2c2nc3ccc(Cl)cc3s2)cc1
InChIInChI=1S/C32H27ClN2O6S/c1-3-4-5-15-40-21-12-9-18(10-13-21)27-26(28(36)24-16-19-7-6-8-23(39-2)30(19)41-24)29(37)31(38)35(27)32-34-22-14-11-20(33)17-25(22)42-32/h6-14,16-17,27,37H,3-5,15H2,1-2H3
InChIKeyNZMBQYVZQLMBOG-UHFFFAOYSA-N
XLogP8.06
TPSA102.10 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.10
LogP ≤ 58.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-(6-chloro-1,3-benzothiazol-2-yl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(4-pentoxyphenyl)-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

2-(3-butoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(6-methyl-1,3-benzothiazol-2-yl)-2H-pyrrol-5-one
CID 4864662
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
2-(3-chlorophenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)-2H-pyrrol-5-one
CID 4864506
2-(3,4-dichlorophenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)-2H-pyrrol-5-one
CID 4866189
1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-2-(4-butoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one
CID 5261189
2-(4-butoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one
CID 5241307
1-(6-chloro-1,3-benzothiazol-2-yl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(4-pentoxyphenyl)-2H-pyrrol-5-one
CID 4734782
4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)-2-(3-methoxyphenyl)-2H-pyrrol-5-one
CID 4864493
4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(4-pentoxyphenyl)-1-propyl-2H-pyrrol-5-one
CID 108585842
2-(3-bromophenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one
CID 4864526
1-benzyl-2-(4-hexoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one
CID 4730149
3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-hydroxy-2-(4-methoxyphenyl)-2H-pyrrol-5-one
CID 108698263

Frequently Asked Questions

What is the IUPAC name of 1-(6-chloro-1,3-benzothiazol-2-yl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(4-pentoxyphenyl)-2H-pyrrol-5-one?
The IUPAC name of 1-(6-chloro-1,3-benzothiazol-2-yl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(4-pentoxyphenyl)-2H-pyrrol-5-one (CID 4864602) is 1-(6-chloro-1,3-benzothiazol-2-yl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(4-pentoxyphenyl)-2H-pyrrol-5-one.
What is the SMILES notation for 1-(6-chloro-1,3-benzothiazol-2-yl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(4-pentoxyphenyl)-2H-pyrrol-5-one?
The canonical SMILES for 1-(6-chloro-1,3-benzothiazol-2-yl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(4-pentoxyphenyl)-2H-pyrrol-5-one is CCCCCOc1ccc(C2C(C(=O)c3cc4cccc(OC)c4o3)=C(O)C(=O)N2c2nc3ccc(Cl)cc3s2)cc1.
What is the InChIKey of 1-(6-chloro-1,3-benzothiazol-2-yl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(4-pentoxyphenyl)-2H-pyrrol-5-one?
The InChIKey is NZMBQYVZQLMBOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27ClN2O6S/c1-3-4-5-15-40-21-12-9-18(10-13-21)27-26(28(36)24-16-19-7-6-8-23(39-2)30(19)41-24)29(37)31(38)35(27)32-34-22-14-11-20(33)17-25(22)42-32/h6-14,16-17,27,37H,3-5,15H2,1-2H3.
What are the key properties of 1-(6-chloro-1,3-benzothiazol-2-yl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(4-pentoxyphenyl)-2H-pyrrol-5-one?
1-(6-chloro-1,3-benzothiazol-2-yl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(4-pentoxyphenyl)-2H-pyrrol-5-one has a molecular weight of 603.10 g/mol, XLogP of 8.06, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloro-1,3-benzothiazol-2-yl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(4-pentoxyphenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 4864602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).