3-(1-benzofuran-2-carbonyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-hydroxy-2-pyridin-3-yl-2H-pyrrol-5-one

C27H19N3O4S — CID 3338609

IUPAC3-(1-benzofuran-2-carbonyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-hydroxy-2-pyridin-3-yl-2H-pyrrol-5-one
SMILESCc1cc(C)c2nc(N3C(=O)C(O)=C(C(=O)c4cc5ccccc5o4)C3c3cccnc3)sc2c1
InChIInChI=1S/C27H19N3O4S/c1-14-10-15(2)22-20(11-14)35-27(29-22)30-23(17-7-5-9-28-13-17)21(25(32)26(30)33)24(31)19-12-16-6-3-4-8-18(16)34-19/h3-13,23,32H,1-2H3
InChIKeyUXGDHHMJFQQLDE-UHFFFAOYSA-N
MW481.53 g/mol
LogP5.84
Rot. Bonds4

About 3-(1-benzofuran-2-carbonyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-hydroxy-2-pyridin-3-yl-2H-pyrrol-5-one

3-(1-benzofuran-2-carbonyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-hydroxy-2-pyridin-3-yl-2H-pyrrol-5-one (PubChem CID 3338609) has the molecular formula C27H19N3O4S and a molecular weight of 481.53 g/mol. Its IUPAC name is 3-(1-benzofuran-2-carbonyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-hydroxy-2-pyridin-3-yl-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-(1-benzofuran-2-carbonyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-hydroxy-2-pyridin-3-yl-2H-pyrrol-5-one
PubChem CID3338609
Molecular FormulaC27H19N3O4S
Molecular Weight481.53 g/mol
Exact Mass481.11
IUPAC Name3-(1-benzofuran-2-carbonyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-hydroxy-2-pyridin-3-yl-2H-pyrrol-5-one
SMILESCc1cc(C)c2nc(N3C(=O)C(O)=C(C(=O)c4cc5ccccc5o4)C3c3cccnc3)sc2c1
InChIInChI=1S/C27H19N3O4S/c1-14-10-15(2)22-20(11-14)35-27(29-22)30-23(17-7-5-9-28-13-17)21(25(32)26(30)33)24(31)19-12-16-6-3-4-8-18(16)34-19/h3-13,23,32H,1-2H3
InChIKeyUXGDHHMJFQQLDE-UHFFFAOYSA-N
XLogP5.84
TPSA96.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.53
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-3-(1-benzofuran-2-carbonyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-hydroxy-2-(4-hydroxyphenyl)-2H-pyrrol-5-one
CID 1033654
(2R)-3-(1-benzofuran-2-carbonyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one
CID 1033652
3-(1-benzofuran-2-carbonyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-(4-ethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one
CID 3337625
3-(1-benzofuran-2-carbonyl)-1-(4-chloro-2-methylphenyl)-4-hydroxy-2-pyridin-3-yl-2H-pyrrol-5-one
CID 108591875
1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2-phenyl-2H-pyrrol-5-one
CID 3811046
1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-methoxyphenyl)-2H-pyrrol-5-one
CID 4864696
(2R)-3-(1-benzofuran-2-carbonyl)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-hydroxy-2-phenyl-2H-pyrrol-5-one
CID 1244515
3-(1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-hydroxyphenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)-2H-pyrrol-5-one
CID 3412873
3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-(6-methyl-1H-benzimidazol-2-yl)-2-pyridin-3-yl-2H-pyrrol-5-one
CID 108592657
1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-2H-pyrrol-5-one
CID 4610182
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-(1-benzofuran-2-carbonyl)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-hydroxy-2-(4-methylphenyl)-2H-pyrrol-5-one
CID 18828679

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzofuran-2-carbonyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-hydroxy-2-pyridin-3-yl-2H-pyrrol-5-one?
The IUPAC name of 3-(1-benzofuran-2-carbonyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-hydroxy-2-pyridin-3-yl-2H-pyrrol-5-one (CID 3338609) is 3-(1-benzofuran-2-carbonyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-hydroxy-2-pyridin-3-yl-2H-pyrrol-5-one.
What is the SMILES notation for 3-(1-benzofuran-2-carbonyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-hydroxy-2-pyridin-3-yl-2H-pyrrol-5-one?
The canonical SMILES for 3-(1-benzofuran-2-carbonyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-hydroxy-2-pyridin-3-yl-2H-pyrrol-5-one is Cc1cc(C)c2nc(N3C(=O)C(O)=C(C(=O)c4cc5ccccc5o4)C3c3cccnc3)sc2c1.
What is the InChIKey of 3-(1-benzofuran-2-carbonyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-hydroxy-2-pyridin-3-yl-2H-pyrrol-5-one?
The InChIKey is UXGDHHMJFQQLDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19N3O4S/c1-14-10-15(2)22-20(11-14)35-27(29-22)30-23(17-7-5-9-28-13-17)21(25(32)26(30)33)24(31)19-12-16-6-3-4-8-18(16)34-19/h3-13,23,32H,1-2H3.
What are the key properties of 3-(1-benzofuran-2-carbonyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-hydroxy-2-pyridin-3-yl-2H-pyrrol-5-one?
3-(1-benzofuran-2-carbonyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-hydroxy-2-pyridin-3-yl-2H-pyrrol-5-one has a molecular weight of 481.53 g/mol, XLogP of 5.84, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzofuran-2-carbonyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-hydroxy-2-pyridin-3-yl-2H-pyrrol-5-one is sourced from PubChem (CID 3338609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).