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

C28H19ClN2O6S — CID 4864506

IUPAC2-(3-chlorophenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)-2H-pyrrol-5-one
SMILESCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4cc5cccc(OC)c5o4)C3c3cccc(Cl)c3)sc2c1
InChIInChI=1S/C28H19ClN2O6S/c1-35-17-9-10-18-21(13-17)38-28(30-18)31-23(14-5-3-7-16(29)11-14)22(25(33)27(31)34)24(32)20-12-15-6-4-8-19(36-2)26(15)37-20/h3-13,23,33H,1-2H3
InChIKeyZRJJRSISUXKLKJ-UHFFFAOYSA-N
MW546.99 g/mol
LogP6.50
Rot. Bonds6

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

2-(3-chlorophenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)-2H-pyrrol-5-one (PubChem CID 4864506) has the molecular formula C28H19ClN2O6S and a molecular weight of 546.99 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name2-(3-chlorophenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)-2H-pyrrol-5-one
PubChem CID4864506
Molecular FormulaC28H19ClN2O6S
Molecular Weight546.99 g/mol
Exact Mass546.07
IUPAC Name2-(3-chlorophenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)-2H-pyrrol-5-one
SMILESCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4cc5cccc(OC)c5o4)C3c3cccc(Cl)c3)sc2c1
InChIInChI=1S/C28H19ClN2O6S/c1-35-17-9-10-18-21(13-17)38-28(30-18)31-23(14-5-3-7-16(29)11-14)22(25(33)27(31)34)24(32)20-12-15-6-4-8-19(36-2)26(15)37-20/h3-13,23,33H,1-2H3
InChIKeyZRJJRSISUXKLKJ-UHFFFAOYSA-N
XLogP6.50
TPSA102.10 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.99
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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
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
2-(3-bromophenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)-2H-pyrrol-5-one
CID 4866186
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)-3-(furan-2-carbonyl)-4-hydroxy-1-(6-methoxy-1,3-benzothiazol-2-yl)-2H-pyrrol-5-one
CID 3803190
4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)-2-(3-methoxy-4-phenylmethoxyphenyl)-2H-pyrrol-5-one
CID 4864500
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-(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
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
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
4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(6-methyl-1,3-benzothiazol-2-yl)-2-pyridin-3-yl-2H-pyrrol-5-one
CID 4864644
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

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)-2H-pyrrol-5-one?
The IUPAC name of 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) is 2-(3-chlorophenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)-2H-pyrrol-5-one.
What is the SMILES notation for 2-(3-chlorophenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)-2H-pyrrol-5-one?
The canonical SMILES for 2-(3-chlorophenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)-2H-pyrrol-5-one is COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4cc5cccc(OC)c5o4)C3c3cccc(Cl)c3)sc2c1.
What is the InChIKey of 2-(3-chlorophenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)-2H-pyrrol-5-one?
The InChIKey is ZRJJRSISUXKLKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19ClN2O6S/c1-35-17-9-10-18-21(13-17)38-28(30-18)31-23(14-5-3-7-16(29)11-14)22(25(33)27(31)34)24(32)20-12-15-6-4-8-19(36-2)26(15)37-20/h3-13,23,33H,1-2H3.
What are the key properties of 2-(3-chlorophenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)-2H-pyrrol-5-one?
2-(3-chlorophenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)-2H-pyrrol-5-one has a molecular weight of 546.99 g/mol, XLogP of 6.50, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)-2H-pyrrol-5-one is sourced from PubChem (CID 4864506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).