1-(5,6-difluoro-1,3-benzothiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2-(4-hydroxyphenyl)-2H-pyrrol-5-one

C22H12F2N2O5S — CID 108709265

IUPAC1-(5,6-difluoro-1,3-benzothiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2-(4-hydroxyphenyl)-2H-pyrrol-5-one
SMILESO=C(C1=C(O)C(=O)N(c2nc3cc(F)c(F)cc3s2)C1c1ccc(O)cc1)c1ccco1
InChIInChI=1S/C22H12F2N2O5S/c23-12-8-14-16(9-13(12)24)32-22(25-14)26-18(10-3-5-11(27)6-4-10)17(20(29)21(26)30)19(28)15-2-1-7-31-15/h1-9,18,27,29H
InChIKeyRPAKLNNYRDCDMU-UHFFFAOYSA-N
MW454.41 g/mol
LogP4.66
Rot. Bonds4

About 1-(5,6-difluoro-1,3-benzothiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2-(4-hydroxyphenyl)-2H-pyrrol-5-one

1-(5,6-difluoro-1,3-benzothiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2-(4-hydroxyphenyl)-2H-pyrrol-5-one (PubChem CID 108709265) has the molecular formula C22H12F2N2O5S and a molecular weight of 454.41 g/mol. Its IUPAC name is 1-(5,6-difluoro-1,3-benzothiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2-(4-hydroxyphenyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name1-(5,6-difluoro-1,3-benzothiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2-(4-hydroxyphenyl)-2H-pyrrol-5-one
PubChem CID108709265
Molecular FormulaC22H12F2N2O5S
Molecular Weight454.41 g/mol
Exact Mass454.04
IUPAC Name1-(5,6-difluoro-1,3-benzothiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2-(4-hydroxyphenyl)-2H-pyrrol-5-one
SMILESO=C(C1=C(O)C(=O)N(c2nc3cc(F)c(F)cc3s2)C1c1ccc(O)cc1)c1ccco1
InChIInChI=1S/C22H12F2N2O5S/c23-12-8-14-16(9-13(12)24)32-22(25-14)26-18(10-3-5-11(27)6-4-10)17(20(29)21(26)30)19(28)15-2-1-7-31-15/h1-9,18,27,29H
InChIKeyRPAKLNNYRDCDMU-UHFFFAOYSA-N
XLogP4.66
TPSA103.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.41
LogP ≤ 54.66
H-Bond Donors ≤ 52
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-(3-methylphenyl)-2H-pyrrol-5-one
CID 108714651
(2R)-1-(6-fluoro-1,3-benzothiazol-2-yl)-2-(3-fluorophenyl)-3-(furan-2-carbonyl)-4-hydroxy-2H-pyrrol-5-one
CID 1193150
1-(1,3-benzothiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2-pyridin-4-yl-2H-pyrrol-5-one
CID 108594512
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
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
3-(furan-2-carbonyl)-4-hydroxy-2-(3-hydroxyphenyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)-2H-pyrrol-5-one
CID 3152765
(2S)-3-(furan-2-carbonyl)-4-hydroxy-2-(3-hydroxyphenyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)-2H-pyrrol-5-one
CID 1081166
(2S)-3-(furan-2-carbonyl)-4-hydroxy-2-(4-hydroxyphenyl)-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one
CID 97037413
1-(6-fluoro-1,3-benzothiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2-(3-prop-2-enoxyphenyl)-2H-pyrrol-5-one
CID 3385795
1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2-phenyl-2H-pyrrol-5-one
CID 3811046
2-(3,4-diethoxyphenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2H-pyrrol-5-one
CID 3394443
2-(3-chlorophenyl)-3-(furan-2-carbonyl)-4-hydroxy-1-(6-methoxy-1,3-benzothiazol-2-yl)-2H-pyrrol-5-one
CID 3803190

Frequently Asked Questions

What is the IUPAC name of 1-(5,6-difluoro-1,3-benzothiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2-(4-hydroxyphenyl)-2H-pyrrol-5-one?
The IUPAC name of 1-(5,6-difluoro-1,3-benzothiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2-(4-hydroxyphenyl)-2H-pyrrol-5-one (CID 108709265) is 1-(5,6-difluoro-1,3-benzothiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2-(4-hydroxyphenyl)-2H-pyrrol-5-one.
What is the SMILES notation for 1-(5,6-difluoro-1,3-benzothiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2-(4-hydroxyphenyl)-2H-pyrrol-5-one?
The canonical SMILES for 1-(5,6-difluoro-1,3-benzothiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2-(4-hydroxyphenyl)-2H-pyrrol-5-one is O=C(C1=C(O)C(=O)N(c2nc3cc(F)c(F)cc3s2)C1c1ccc(O)cc1)c1ccco1.
What is the InChIKey of 1-(5,6-difluoro-1,3-benzothiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2-(4-hydroxyphenyl)-2H-pyrrol-5-one?
The InChIKey is RPAKLNNYRDCDMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12F2N2O5S/c23-12-8-14-16(9-13(12)24)32-22(25-14)26-18(10-3-5-11(27)6-4-10)17(20(29)21(26)30)19(28)15-2-1-7-31-15/h1-9,18,27,29H.
What are the key properties of 1-(5,6-difluoro-1,3-benzothiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2-(4-hydroxyphenyl)-2H-pyrrol-5-one?
1-(5,6-difluoro-1,3-benzothiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2-(4-hydroxyphenyl)-2H-pyrrol-5-one has a molecular weight of 454.41 g/mol, XLogP of 4.66, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,6-difluoro-1,3-benzothiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2-(4-hydroxyphenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 108709265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).