2-(3,4-difluorophenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one

C23H13F3N2O4S — CID 58285929

IUPAC2-(3,4-difluorophenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one
SMILESCc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(F)cc4s3)C2c2ccc(F)c(F)c2)o1
InChIInChI=1S/C23H13F3N2O4S/c1-10-2-7-16(32-10)20(29)18-19(11-3-5-13(25)14(26)8-11)28(22(31)21(18)30)23-27-15-6-4-12(24)9-17(15)33-23/h2-9,19,30H,1H3
InChIKeyFTCOYFXCRYPTIQ-UHFFFAOYSA-N
MW470.43 g/mol
LogP5.40
Rot. Bonds4

About 2-(3,4-difluorophenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one

2-(3,4-difluorophenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one (PubChem CID 58285929) has the molecular formula C23H13F3N2O4S and a molecular weight of 470.43 g/mol. Its IUPAC name is 2-(3,4-difluorophenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name2-(3,4-difluorophenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one
PubChem CID58285929
Molecular FormulaC23H13F3N2O4S
Molecular Weight470.43 g/mol
Exact Mass470.05
IUPAC Name2-(3,4-difluorophenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one
SMILESCc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(F)cc4s3)C2c2ccc(F)c(F)c2)o1
InChIInChI=1S/C23H13F3N2O4S/c1-10-2-7-16(32-10)20(29)18-19(11-3-5-13(25)14(26)8-11)28(22(31)21(18)30)23-27-15-6-4-12(24)9-17(15)33-23/h2-9,19,30H,1H3
InChIKeyFTCOYFXCRYPTIQ-UHFFFAOYSA-N
XLogP5.40
TPSA83.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.43
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3-bromophenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one
CID 3430793
2-ethyl-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one
CID 58286191
2-(2,5-dimethoxyphenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one
CID 3254321
1-(6-chloro-1,3-benzothiazol-2-yl)-4-hydroxy-2-(3-hydroxyphenyl)-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one
CID 4711277
2-(1,3-benzodioxol-5-yl)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one
CID 58286227
4-hydroxy-2-(4-methoxyphenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one
CID 3470799
2-(3,4-difluorophenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-(1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one
CID 146023313
1-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(4-ethoxyphenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one
CID 3751729
2-(3,4-dimethoxyphenyl)-1-(6-ethyl-1,3-benzothiazol-2-yl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one
CID 3831782
1-(6-fluoro-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)-4-hydroxy-3-(5-methylthiophene-2-carbonyl)-2H-pyrrol-5-one
CID 58286177
(2R)-1-(6-fluoro-1,3-benzothiazol-2-yl)-2-(3-fluorophenyl)-3-(furan-2-carbonyl)-4-hydroxy-2H-pyrrol-5-one
CID 1193150
4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-(6-nitro-1,3-benzothiazol-2-yl)-2-phenyl-2H-pyrrol-5-one
CID 58285998

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-difluorophenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one?
The IUPAC name of 2-(3,4-difluorophenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one (CID 58285929) is 2-(3,4-difluorophenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one.
What is the SMILES notation for 2-(3,4-difluorophenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one?
The canonical SMILES for 2-(3,4-difluorophenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one is Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(F)cc4s3)C2c2ccc(F)c(F)c2)o1.
What is the InChIKey of 2-(3,4-difluorophenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one?
The InChIKey is FTCOYFXCRYPTIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13F3N2O4S/c1-10-2-7-16(32-10)20(29)18-19(11-3-5-13(25)14(26)8-11)28(22(31)21(18)30)23-27-15-6-4-12(24)9-17(15)33-23/h2-9,19,30H,1H3.
What are the key properties of 2-(3,4-difluorophenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one?
2-(3,4-difluorophenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one has a molecular weight of 470.43 g/mol, XLogP of 5.40, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-difluorophenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one is sourced from PubChem (CID 58285929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).