5-[5-(2,4-difluorophenyl)-2-(thian-4-yl)-1,3-thiazol-4-yl]-1-(4-fluoro-2,6-dimethylphenyl)pyridin-2-one

C27H23F3N2OS2 — CID 67253836

IUPAC5-[5-(2,4-difluorophenyl)-2-(thian-4-yl)-1,3-thiazol-4-yl]-1-(4-fluoro-2,6-dimethylphenyl)pyridin-2-one
SMILESCc1cc(F)cc(C)c1-n1cc(-c2nc(C3CCSCC3)sc2-c2ccc(F)cc2F)ccc1=O
InChIInChI=1S/C27H23F3N2OS2/c1-15-11-20(29)12-16(2)25(15)32-14-18(3-6-23(32)33)24-26(21-5-4-19(28)13-22(21)30)35-27(31-24)17-7-9-34-10-8-17/h3-6,11-14,17H,7-10H2,1-2H3
InChIKeyAEDFMXUGBHGMLA-UHFFFAOYSA-N
MW512.62 g/mol
LogP7.27
Rot. Bonds4

About 5-[5-(2,4-difluorophenyl)-2-(thian-4-yl)-1,3-thiazol-4-yl]-1-(4-fluoro-2,6-dimethylphenyl)pyridin-2-one

5-[5-(2,4-difluorophenyl)-2-(thian-4-yl)-1,3-thiazol-4-yl]-1-(4-fluoro-2,6-dimethylphenyl)pyridin-2-one (PubChem CID 67253836) has the molecular formula C27H23F3N2OS2 and a molecular weight of 512.62 g/mol. Its IUPAC name is 5-[5-(2,4-difluorophenyl)-2-(thian-4-yl)-1,3-thiazol-4-yl]-1-(4-fluoro-2,6-dimethylphenyl)pyridin-2-one.

Molecular Properties

Compound Name5-[5-(2,4-difluorophenyl)-2-(thian-4-yl)-1,3-thiazol-4-yl]-1-(4-fluoro-2,6-dimethylphenyl)pyridin-2-one
PubChem CID67253836
Molecular FormulaC27H23F3N2OS2
Molecular Weight512.62 g/mol
Exact Mass512.12
IUPAC Name5-[5-(2,4-difluorophenyl)-2-(thian-4-yl)-1,3-thiazol-4-yl]-1-(4-fluoro-2,6-dimethylphenyl)pyridin-2-one
SMILESCc1cc(F)cc(C)c1-n1cc(-c2nc(C3CCSCC3)sc2-c2ccc(F)cc2F)ccc1=O
InChIInChI=1S/C27H23F3N2OS2/c1-15-11-20(29)12-16(2)25(15)32-14-18(3-6-23(32)33)24-26(21-5-4-19(28)13-22(21)30)35-27(31-24)17-7-9-34-10-8-17/h3-6,11-14,17H,7-10H2,1-2H3
InChIKeyAEDFMXUGBHGMLA-UHFFFAOYSA-N
XLogP7.27
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.62
LogP ≤ 57.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[5-(2,4-difluorophenyl)-2-(thian-4-yl)-1,3-thiazol-4-yl]-1-(4-fluoro-2,6-dimethylphenyl)pyridin-2-one?
The IUPAC name of 5-[5-(2,4-difluorophenyl)-2-(thian-4-yl)-1,3-thiazol-4-yl]-1-(4-fluoro-2,6-dimethylphenyl)pyridin-2-one (CID 67253836) is 5-[5-(2,4-difluorophenyl)-2-(thian-4-yl)-1,3-thiazol-4-yl]-1-(4-fluoro-2,6-dimethylphenyl)pyridin-2-one.
What is the SMILES notation for 5-[5-(2,4-difluorophenyl)-2-(thian-4-yl)-1,3-thiazol-4-yl]-1-(4-fluoro-2,6-dimethylphenyl)pyridin-2-one?
The canonical SMILES for 5-[5-(2,4-difluorophenyl)-2-(thian-4-yl)-1,3-thiazol-4-yl]-1-(4-fluoro-2,6-dimethylphenyl)pyridin-2-one is Cc1cc(F)cc(C)c1-n1cc(-c2nc(C3CCSCC3)sc2-c2ccc(F)cc2F)ccc1=O.
What is the InChIKey of 5-[5-(2,4-difluorophenyl)-2-(thian-4-yl)-1,3-thiazol-4-yl]-1-(4-fluoro-2,6-dimethylphenyl)pyridin-2-one?
The InChIKey is AEDFMXUGBHGMLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3N2OS2/c1-15-11-20(29)12-16(2)25(15)32-14-18(3-6-23(32)33)24-26(21-5-4-19(28)13-22(21)30)35-27(31-24)17-7-9-34-10-8-17/h3-6,11-14,17H,7-10H2,1-2H3.
What are the key properties of 5-[5-(2,4-difluorophenyl)-2-(thian-4-yl)-1,3-thiazol-4-yl]-1-(4-fluoro-2,6-dimethylphenyl)pyridin-2-one?
5-[5-(2,4-difluorophenyl)-2-(thian-4-yl)-1,3-thiazol-4-yl]-1-(4-fluoro-2,6-dimethylphenyl)pyridin-2-one has a molecular weight of 512.62 g/mol, XLogP of 7.27, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(2,4-difluorophenyl)-2-(thian-4-yl)-1,3-thiazol-4-yl]-1-(4-fluoro-2,6-dimethylphenyl)pyridin-2-one is sourced from PubChem (CID 67253836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).