1-(3,4-difluorophenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one

C20H14F2N2O3S2 — CID 108587403

IUPAC1-(3,4-difluorophenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one
SMILESCc1nc(C)c(C(=O)C2=C(O)C(=O)N(c3ccc(F)c(F)c3)C2c2cccs2)s1
InChIInChI=1S/C20H14F2N2O3S2/c1-9-19(29-10(2)23-9)17(25)15-16(14-4-3-7-28-14)24(20(27)18(15)26)11-5-6-12(21)13(22)8-11/h3-8,16,26H,1-2H3
InChIKeyMTRPNXQWXSGDER-UHFFFAOYSA-N
MW432.47 g/mol
LogP4.88
Rot. Bonds4

About 1-(3,4-difluorophenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one

1-(3,4-difluorophenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one (PubChem CID 108587403) has the molecular formula C20H14F2N2O3S2 and a molecular weight of 432.47 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one
PubChem CID108587403
Molecular FormulaC20H14F2N2O3S2
Molecular Weight432.47 g/mol
Exact Mass432.04
IUPAC Name1-(3,4-difluorophenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one
SMILESCc1nc(C)c(C(=O)C2=C(O)C(=O)N(c3ccc(F)c(F)c3)C2c2cccs2)s1
InChIInChI=1S/C20H14F2N2O3S2/c1-9-19(29-10(2)23-9)17(25)15-16(14-4-3-7-28-14)24(20(27)18(15)26)11-5-6-12(21)13(22)8-11/h3-8,16,26H,1-2H3
InChIKeyMTRPNXQWXSGDER-UHFFFAOYSA-N
XLogP4.88
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.47
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(4-methylphenyl)-2-thiophen-2-yl-2H-pyrrol-5-one
CID 108623061
1-(3,4-difluorophenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(3-methylphenyl)-2H-pyrrol-5-one
CID 108584189
1-(3,4-difluorophenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(2-methylphenyl)-2H-pyrrol-5-one
CID 108606504
4-[3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-5-oxo-2-thiophen-2-yl-2H-pyrrol-1-yl]benzenesulfonamide
CID 108671791
3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)-2-thiophen-2-yl-2H-pyrrol-5-one
CID 4734892
1-(4-chlorophenyl)-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2-thiophen-2-yl-2H-pyrrol-5-one
CID 108587752
2-[3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-5-oxo-2-thiophen-2-yl-2H-pyrrol-1-yl]-1,3-benzothiazole-6-carboxylic acid
CID 108722811
1-(3,5-dichlorophenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(2-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one
CID 108680648
1-(3,4-difluorophenyl)-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2-pyridin-2-yl-2H-pyrrol-5-one
CID 108625358
3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(2-phenylethyl)-2-thiophen-2-yl-2H-pyrrol-5-one
CID 4735680
1-(3,4-difluorophenyl)-4-hydroxy-2-(5-methylfuran-2-yl)-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2H-pyrrol-5-one
CID 108658034
3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-1-(4-fluorophenyl)-4-hydroxy-2-pyridin-2-yl-2H-pyrrol-5-one
CID 108625444

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one?
The IUPAC name of 1-(3,4-difluorophenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one (CID 108587403) is 1-(3,4-difluorophenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one.
What is the SMILES notation for 1-(3,4-difluorophenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one?
The canonical SMILES for 1-(3,4-difluorophenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one is Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(c3ccc(F)c(F)c3)C2c2cccs2)s1.
What is the InChIKey of 1-(3,4-difluorophenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one?
The InChIKey is MTRPNXQWXSGDER-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F2N2O3S2/c1-9-19(29-10(2)23-9)17(25)15-16(14-4-3-7-28-14)24(20(27)18(15)26)11-5-6-12(21)13(22)8-11/h3-8,16,26H,1-2H3.
What are the key properties of 1-(3,4-difluorophenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one?
1-(3,4-difluorophenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one has a molecular weight of 432.47 g/mol, XLogP of 4.88, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one is sourced from PubChem (CID 108587403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).