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

C28H18Cl2N2O6S — CID 4866189

IUPAC2-(3,4-dichlorophenyl)-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)C3c3ccc(Cl)c(Cl)c3)sc2c1
InChIInChI=1S/C28H18Cl2N2O6S/c1-36-15-7-9-18-21(12-15)39-28(31-18)32-23(13-6-8-16(29)17(30)10-13)22(25(34)27(32)35)24(33)20-11-14-4-3-5-19(37-2)26(14)38-20/h3-12,23,34H,1-2H3
InChIKeyYCMKCPQEFWBFRB-UHFFFAOYSA-N
MW581.43 g/mol
LogP7.15
Rot. Bonds6

About 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

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 (PubChem CID 4866189) has the molecular formula C28H18Cl2N2O6S and a molecular weight of 581.43 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)-2H-pyrrol-5-one
PubChem CID4866189
Molecular FormulaC28H18Cl2N2O6S
Molecular Weight581.43 g/mol
Exact Mass580.03
IUPAC Name2-(3,4-dichlorophenyl)-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)C3c3ccc(Cl)c(Cl)c3)sc2c1
InChIInChI=1S/C28H18Cl2N2O6S/c1-36-15-7-9-18-21(12-15)39-28(31-18)32-23(13-6-8-16(29)17(30)10-13)22(25(34)27(32)35)24(33)20-11-14-4-3-5-19(37-2)26(14)38-20/h3-12,23,34H,1-2H3
InChIKeyYCMKCPQEFWBFRB-UHFFFAOYSA-N
XLogP7.15
TPSA102.10 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.43
LogP ≤ 57.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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
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-bromophenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)-2H-pyrrol-5-one
CID 4866186
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
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
methyl 2-[2-(3,4-dichlorophenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-5-oxo-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 5261102
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
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
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-(1-benzofuran-2-carbonyl)-2-(4-fluorophenyl)-4-hydroxy-1-(6-methoxy-1,3-benzothiazol-2-yl)-2H-pyrrol-5-one
CID 3325391
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4cc5cccc(OC)c5o4)C3c3ccc(Cl)c(Cl)c3)sc2c1.
What is the InChIKey of 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?
The InChIKey is YCMKCPQEFWBFRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18Cl2N2O6S/c1-36-15-7-9-18-21(12-15)39-28(31-18)32-23(13-6-8-16(29)17(30)10-13)22(25(34)27(32)35)24(33)20-11-14-4-3-5-19(37-2)26(14)38-20/h3-12,23,34H,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 581.43 g/mol, XLogP of 7.15, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 4866189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).