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

C23H14F2N2O4S — CID 108714651

IUPAC1-(5,6-difluoro-1,3-benzothiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2-(3-methylphenyl)-2H-pyrrol-5-one
SMILESCc1cccc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2c2nc3cc(F)c(F)cc3s2)c1
InChIInChI=1S/C23H14F2N2O4S/c1-11-4-2-5-12(8-11)19-18(20(28)16-6-3-7-31-16)21(29)22(30)27(19)23-26-15-9-13(24)14(25)10-17(15)32-23/h2-10,19,29H,1H3
InChIKeyUSPJILOZWLJZPM-UHFFFAOYSA-N
MW452.44 g/mol
LogP5.26
Rot. Bonds4

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

1-(5,6-difluoro-1,3-benzothiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2-(3-methylphenyl)-2H-pyrrol-5-one (PubChem CID 108714651) has the molecular formula C23H14F2N2O4S and a molecular weight of 452.44 g/mol. Its IUPAC name is 1-(5,6-difluoro-1,3-benzothiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2-(3-methylphenyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name1-(5,6-difluoro-1,3-benzothiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2-(3-methylphenyl)-2H-pyrrol-5-one
PubChem CID108714651
Molecular FormulaC23H14F2N2O4S
Molecular Weight452.44 g/mol
Exact Mass452.06
IUPAC Name1-(5,6-difluoro-1,3-benzothiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2-(3-methylphenyl)-2H-pyrrol-5-one
SMILESCc1cccc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2c2nc3cc(F)c(F)cc3s2)c1
InChIInChI=1S/C23H14F2N2O4S/c1-11-4-2-5-12(8-11)19-18(20(28)16-6-3-7-31-16)21(29)22(30)27(19)23-26-15-9-13(24)14(25)10-17(15)32-23/h2-10,19,29H,1H3
InChIKeyUSPJILOZWLJZPM-UHFFFAOYSA-N
XLogP5.26
TPSA83.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.44
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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
3-(5-chloro-1-benzofuran-2-carbonyl)-1-(5,6-difluoro-1,3-benzothiazol-2-yl)-4-hydroxy-2-(3-methylphenyl)-2H-pyrrol-5-one
CID 108714665
(2R)-1-(6-fluoro-1,3-benzothiazol-2-yl)-2-(3-fluorophenyl)-3-(furan-2-carbonyl)-4-hydroxy-2H-pyrrol-5-one
CID 1193150
3-(furan-2-carbonyl)-4-hydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)-2-(3-propoxyphenyl)-2H-pyrrol-5-one
CID 3385026
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
(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-(6-fluoro-1,3-benzothiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2-(3-prop-2-enoxyphenyl)-2H-pyrrol-5-one
CID 3385795
2-(3-chlorophenyl)-3-(furan-2-carbonyl)-4-hydroxy-1-(6-methoxy-1,3-benzothiazol-2-yl)-2H-pyrrol-5-one
CID 3803190
1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2-phenyl-2H-pyrrol-5-one
CID 3811046
1-(6-ethyl-1,3-benzothiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2-(3-propoxyphenyl)-2H-pyrrol-5-one
CID 3696732
1-(4-chlorophenyl)-3-(furan-2-carbonyl)-4-hydroxy-2-(3-methylphenyl)-2H-pyrrol-5-one
CID 108584429

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-(3-methylphenyl)-2H-pyrrol-5-one?
The IUPAC name of 1-(5,6-difluoro-1,3-benzothiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2-(3-methylphenyl)-2H-pyrrol-5-one (CID 108714651) is 1-(5,6-difluoro-1,3-benzothiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2-(3-methylphenyl)-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-(3-methylphenyl)-2H-pyrrol-5-one?
The canonical SMILES for 1-(5,6-difluoro-1,3-benzothiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2-(3-methylphenyl)-2H-pyrrol-5-one is Cc1cccc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2c2nc3cc(F)c(F)cc3s2)c1.
What is the InChIKey of 1-(5,6-difluoro-1,3-benzothiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2-(3-methylphenyl)-2H-pyrrol-5-one?
The InChIKey is USPJILOZWLJZPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14F2N2O4S/c1-11-4-2-5-12(8-11)19-18(20(28)16-6-3-7-31-16)21(29)22(30)27(19)23-26-15-9-13(24)14(25)10-17(15)32-23/h2-10,19,29H,1H3.
What are the key properties of 1-(5,6-difluoro-1,3-benzothiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2-(3-methylphenyl)-2H-pyrrol-5-one?
1-(5,6-difluoro-1,3-benzothiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2-(3-methylphenyl)-2H-pyrrol-5-one has a molecular weight of 452.44 g/mol, XLogP of 5.26, 4 rotatable bonds, 1 hydrogen bond donors, and 6 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-(3-methylphenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 108714651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).