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

C28H20ClN3O6S — CID 108723415

IUPAC3-(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
SMILESCOc1cc2sc(N3C(=O)C(O)=C(C(=O)c4cc5cc(Cl)cc(OC)c5o4)C3c3ccccn3)nc2cc1C
InChIInChI=1S/C28H20ClN3O6S/c1-13-8-17-21(12-18(13)36-2)39-28(31-17)32-23(16-6-4-5-7-30-16)22(25(34)27(32)35)24(33)19-10-14-9-15(29)11-20(37-3)26(14)38-19/h4-12,23,34H,1-3H3
InChIKeyKMFULWMUXIXQDY-UHFFFAOYSA-N
MW562.00 g/mol
LogP6.20
Rot. Bonds6

About 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

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 (PubChem CID 108723415) has the molecular formula C28H20ClN3O6S and a molecular weight of 562.00 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-(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
PubChem CID108723415
Molecular FormulaC28H20ClN3O6S
Molecular Weight562.00 g/mol
Exact Mass561.08
IUPAC Name3-(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
SMILESCOc1cc2sc(N3C(=O)C(O)=C(C(=O)c4cc5cc(Cl)cc(OC)c5o4)C3c3ccccn3)nc2cc1C
InChIInChI=1S/C28H20ClN3O6S/c1-13-8-17-21(12-18(13)36-2)39-28(31-17)32-23(16-6-4-5-7-30-16)22(25(34)27(32)35)24(33)19-10-14-9-15(29)11-20(37-3)26(14)38-19/h4-12,23,34H,1-3H3
InChIKeyKMFULWMUXIXQDY-UHFFFAOYSA-N
XLogP6.20
TPSA114.99 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.00
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-1-(2-hydroxyphenyl)-2-pyridin-2-yl-2H-pyrrol-5-one
CID 108625787
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
3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-2-[4-(dimethylamino)phenyl]-4-hydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)-2H-pyrrol-5-one
CID 108707461
3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-1-(3-methoxypropyl)-2-pyridin-2-yl-2H-pyrrol-5-one
CID 108627686
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
3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-1-(2-methoxyphenyl)-2-phenyl-2H-pyrrol-5-one
CID 108639249
3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-1-(6-nitro-1,3-benzothiazol-2-yl)-2-pyridin-3-yl-2H-pyrrol-5-one
CID 108724962
1-(3-chloro-2-methylphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-pyridin-2-yl-2H-pyrrol-5-one
CID 108589572
3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-1-(3-propan-2-yloxypropyl)-2-pyridin-2-yl-2H-pyrrol-5-one
CID 108628231
3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-1-(2-hydroxyphenyl)-2-pyridin-3-yl-2H-pyrrol-5-one
CID 108629346
3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-1-(2-hydroxy-5-methylphenyl)-2-phenyl-2H-pyrrol-5-one
CID 108639336
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-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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc2sc(N3C(=O)C(O)=C(C(=O)c4cc5cc(Cl)cc(OC)c5o4)C3c3ccccn3)nc2cc1C.
What is the InChIKey of 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?
The InChIKey is KMFULWMUXIXQDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20ClN3O6S/c1-13-8-17-21(12-18(13)36-2)39-28(31-17)32-23(16-6-4-5-7-30-16)22(25(34)27(32)35)24(33)19-10-14-9-15(29)11-20(37-3)26(14)38-19/h4-12,23,34H,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 562.00 g/mol, XLogP of 6.20, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 108723415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).