3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)-2H-pyrrol-5-one

C28H19ClN2O5S — CID 108700122

IUPAC3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)-2H-pyrrol-5-one
SMILESCOc1cccc(C2C(C(=O)c3cc4cc(Cl)ccc4o3)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)c1
InChIInChI=1S/C28H19ClN2O5S/c1-14-6-8-19-22(10-14)37-28(30-19)31-24(15-4-3-5-18(12-15)35-2)23(26(33)27(31)34)25(32)21-13-16-11-17(29)7-9-20(16)36-21/h3-13,24,33H,1-2H3
InChIKeyRCBXIZHTYVIKPJ-UHFFFAOYSA-N
MW530.99 g/mol
LogP6.80
Rot. Bonds5

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

3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)-2H-pyrrol-5-one (PubChem CID 108700122) has the molecular formula C28H19ClN2O5S and a molecular weight of 530.99 g/mol. Its IUPAC name is 3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)-2H-pyrrol-5-one
PubChem CID108700122
Molecular FormulaC28H19ClN2O5S
Molecular Weight530.99 g/mol
Exact Mass530.07
IUPAC Name3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)-2H-pyrrol-5-one
SMILESCOc1cccc(C2C(C(=O)c3cc4cc(Cl)ccc4o3)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)c1
InChIInChI=1S/C28H19ClN2O5S/c1-14-6-8-19-22(10-14)37-28(30-19)31-24(15-4-3-5-18(12-15)35-2)23(26(33)27(31)34)25(32)21-13-16-11-17(29)7-9-20(16)36-21/h3-13,24,33H,1-2H3
InChIKeyRCBXIZHTYVIKPJ-UHFFFAOYSA-N
XLogP6.80
TPSA92.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.99
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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
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
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
3-(1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-hydroxyphenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)-2H-pyrrol-5-one
CID 3412873
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
(1S)-7-chloro-1-(3-methoxyphenyl)-2-(6-methyl-1,3-benzothiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2041173
2-(3-chlorophenyl)-3-(furan-2-carbonyl)-4-hydroxy-1-(6-methoxy-1,3-benzothiazol-2-yl)-2H-pyrrol-5-one
CID 3803190
3-(1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)-2H-pyrrol-5-one
CID 3336613
4-hydroxy-2-(3-methoxyphenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)-3-(3-phenylpropanoyl)-2H-pyrrol-5-one
CID 108700121
[3-[3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-1-(3-methoxyphenyl)-5-oxo-2H-pyrrol-2-yl]phenyl] acetate
CID 108688015
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
4-hydroxy-2-(4-methoxyphenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one
CID 3470799

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)-2H-pyrrol-5-one?
The IUPAC name of 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) is 3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)-2H-pyrrol-5-one.
What is the SMILES notation for 3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)-2H-pyrrol-5-one?
The canonical SMILES for 3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)-2H-pyrrol-5-one is COc1cccc(C2C(C(=O)c3cc4cc(Cl)ccc4o3)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)c1.
What is the InChIKey of 3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)-2H-pyrrol-5-one?
The InChIKey is RCBXIZHTYVIKPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19ClN2O5S/c1-14-6-8-19-22(10-14)37-28(30-19)31-24(15-4-3-5-18(12-15)35-2)23(26(33)27(31)34)25(32)21-13-16-11-17(29)7-9-20(16)36-21/h3-13,24,33H,1-2H3.
What are the key properties of 3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)-2H-pyrrol-5-one?
3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)-2H-pyrrol-5-one has a molecular weight of 530.99 g/mol, XLogP of 6.80, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)-2H-pyrrol-5-one is sourced from PubChem (CID 108700122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).