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

C21H13N3O4S — CID 108594512

IUPAC1-(1,3-benzothiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2-pyridin-4-yl-2H-pyrrol-5-one
SMILESO=C(C1=C(O)C(=O)N(c2nc3ccccc3s2)C1c1ccncc1)c1ccco1
InChIInChI=1S/C21H13N3O4S/c25-18(14-5-3-11-28-14)16-17(12-7-9-22-10-8-12)24(20(27)19(16)26)21-23-13-4-1-2-6-15(13)29-21/h1-11,17,26H
InChIKeyIZLUMKYAHNFTIB-UHFFFAOYSA-N
MW403.42 g/mol
LogP4.07
Rot. Bonds4

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

1-(1,3-benzothiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2-pyridin-4-yl-2H-pyrrol-5-one (PubChem CID 108594512) has the molecular formula C21H13N3O4S and a molecular weight of 403.42 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2-pyridin-4-yl-2H-pyrrol-5-one.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2-pyridin-4-yl-2H-pyrrol-5-one
PubChem CID108594512
Molecular FormulaC21H13N3O4S
Molecular Weight403.42 g/mol
Exact Mass403.06
IUPAC Name1-(1,3-benzothiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2-pyridin-4-yl-2H-pyrrol-5-one
SMILESO=C(C1=C(O)C(=O)N(c2nc3ccccc3s2)C1c1ccncc1)c1ccco1
InChIInChI=1S/C21H13N3O4S/c25-18(14-5-3-11-28-14)16-17(12-7-9-22-10-8-12)24(20(27)19(16)26)21-23-13-4-1-2-6-15(13)29-21/h1-11,17,26H
InChIKeyIZLUMKYAHNFTIB-UHFFFAOYSA-N
XLogP4.07
TPSA96.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.42
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-(5,6-difluoro-1,3-benzothiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2-(4-hydroxyphenyl)-2H-pyrrol-5-one
CID 108709265
(2R)-1-(6-fluoro-1,3-benzothiazol-2-yl)-2-(3-fluorophenyl)-3-(furan-2-carbonyl)-4-hydroxy-2H-pyrrol-5-one
CID 1193150
(2S)-3-(furan-2-carbonyl)-4-hydroxy-2-(3-hydroxyphenyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)-2H-pyrrol-5-one
CID 1081166
3-(furan-2-carbonyl)-4-hydroxy-2-(3-hydroxyphenyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)-2H-pyrrol-5-one
CID 3152765
1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2-phenyl-2H-pyrrol-5-one
CID 3811046
3-(furan-2-carbonyl)-4-hydroxy-1-(6-methoxy-1,3-benzothiazol-2-yl)-2-(4-prop-2-enoxyphenyl)-2H-pyrrol-5-one
CID 3411969
2-(3-chlorophenyl)-3-(furan-2-carbonyl)-4-hydroxy-1-(6-methoxy-1,3-benzothiazol-2-yl)-2H-pyrrol-5-one
CID 3803190
1-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2-pyridin-3-yl-2H-pyrrol-5-one
CID 108725120
1-(1,3-benzothiazol-2-yl)-2-(furan-2-yl)-4-hydroxy-3-propanoyl-2H-pyrrol-5-one
CID 108608646
(2S)-3-(furan-2-carbonyl)-4-hydroxy-2-(4-hydroxyphenyl)-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one
CID 97037413
1-(5,6-difluoro-1,3-benzothiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2-(3-methylphenyl)-2H-pyrrol-5-one
CID 108714651
3-(furan-2-carbonyl)-4-hydroxy-1-(2-hydroxy-5-methylphenyl)-2-pyridin-4-yl-2H-pyrrol-5-one
CID 108633684

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2-pyridin-4-yl-2H-pyrrol-5-one?
The IUPAC name of 1-(1,3-benzothiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2-pyridin-4-yl-2H-pyrrol-5-one (CID 108594512) is 1-(1,3-benzothiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2-pyridin-4-yl-2H-pyrrol-5-one.
What is the SMILES notation for 1-(1,3-benzothiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2-pyridin-4-yl-2H-pyrrol-5-one?
The canonical SMILES for 1-(1,3-benzothiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2-pyridin-4-yl-2H-pyrrol-5-one is O=C(C1=C(O)C(=O)N(c2nc3ccccc3s2)C1c1ccncc1)c1ccco1.
What is the InChIKey of 1-(1,3-benzothiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2-pyridin-4-yl-2H-pyrrol-5-one?
The InChIKey is IZLUMKYAHNFTIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13N3O4S/c25-18(14-5-3-11-28-14)16-17(12-7-9-22-10-8-12)24(20(27)19(16)26)21-23-13-4-1-2-6-15(13)29-21/h1-11,17,26H.
What are the key properties of 1-(1,3-benzothiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2-pyridin-4-yl-2H-pyrrol-5-one?
1-(1,3-benzothiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2-pyridin-4-yl-2H-pyrrol-5-one has a molecular weight of 403.42 g/mol, XLogP of 4.07, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2-pyridin-4-yl-2H-pyrrol-5-one is sourced from PubChem (CID 108594512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).