2-[3-[2-tert-butyl-5-(2-chloropyrimidin-4-yl)-1,3-thiazol-4-yl]phenyl]-1-(2,6-difluorophenyl)ethanone

C25H20ClF2N3OS — CID 58236859

IUPAC2-[3-[2-tert-butyl-5-(2-chloropyrimidin-4-yl)-1,3-thiazol-4-yl]phenyl]-1-(2,6-difluorophenyl)ethanone
SMILESCC(C)(C)c1nc(-c2cccc(CC(=O)c3c(F)cccc3F)c2)c(-c2ccnc(Cl)n2)s1
InChIInChI=1S/C25H20ClF2N3OS/c1-25(2,3)23-31-21(22(33-23)18-10-11-29-24(26)30-18)15-7-4-6-14(12-15)13-19(32)20-16(27)8-5-9-17(20)28/h4-12H,13H2,1-3H3
InChIKeyKZVAUSZVCOOBPH-UHFFFAOYSA-N
MW483.97 g/mol
LogP6.92
Rot. Bonds5

About 2-[3-[2-tert-butyl-5-(2-chloropyrimidin-4-yl)-1,3-thiazol-4-yl]phenyl]-1-(2,6-difluorophenyl)ethanone

2-[3-[2-tert-butyl-5-(2-chloropyrimidin-4-yl)-1,3-thiazol-4-yl]phenyl]-1-(2,6-difluorophenyl)ethanone (PubChem CID 58236859) has the molecular formula C25H20ClF2N3OS and a molecular weight of 483.97 g/mol. Its IUPAC name is 2-[3-[2-tert-butyl-5-(2-chloropyrimidin-4-yl)-1,3-thiazol-4-yl]phenyl]-1-(2,6-difluorophenyl)ethanone.

Molecular Properties

Compound Name2-[3-[2-tert-butyl-5-(2-chloropyrimidin-4-yl)-1,3-thiazol-4-yl]phenyl]-1-(2,6-difluorophenyl)ethanone
PubChem CID58236859
Molecular FormulaC25H20ClF2N3OS
Molecular Weight483.97 g/mol
Exact Mass483.10
IUPAC Name2-[3-[2-tert-butyl-5-(2-chloropyrimidin-4-yl)-1,3-thiazol-4-yl]phenyl]-1-(2,6-difluorophenyl)ethanone
SMILESCC(C)(C)c1nc(-c2cccc(CC(=O)c3c(F)cccc3F)c2)c(-c2ccnc(Cl)n2)s1
InChIInChI=1S/C25H20ClF2N3OS/c1-25(2,3)23-31-21(22(33-23)18-10-11-29-24(26)30-18)15-7-4-6-14(12-15)13-19(32)20-16(27)8-5-9-17(20)28/h4-12H,13H2,1-3H3
InChIKeyKZVAUSZVCOOBPH-UHFFFAOYSA-N
XLogP6.92
TPSA55.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.97
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-[5-(2-chloropyrimidin-4-yl)-2-ethyl-1,3-thiazol-4-yl]phenyl]-1-(2,6-difluorophenyl)ethanone
CID 58236730
N-[5-[2-tert-butyl-5-(2-chloropyrimidin-4-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide
CID 86636578
2-tert-butyl-5-(2-chloropyrimidin-4-yl)-4-(2-fluoro-3-methylphenyl)-1,3-thiazole;2-(2-chloropyrimidin-4-yl)-1-(2-fluoro-3-methylphenyl)ethanone
CID 159139712
N-[3-[2-amino-5-(2-chloropyrimidin-4-yl)-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide
CID 58236717
2-[3-[5-[2-[3-chloro-4-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-2-ethyl-1,3-thiazol-4-yl]phenyl]-1-(2,6-difluorophenyl)ethanone
CID 58236728
4-[5-(2-chloropyrimidin-4-yl)-4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-2,2-dimethylbutanoic acid
CID 91440397
3-[2-tert-butyl-5-(2-chloropyrimidin-4-yl)-1,3-thiazol-4-yl]-N-(2,6-difluorophenyl)sulfanyl-2-fluoroaniline
CID 126676365
3-[2-tert-butyl-5-(2-chloropyrimidin-4-yl)-1,3-thiazol-4-yl]-5-chloro-2-fluoroaniline
CID 176827224
N-[3-[2-tert-butyl-5-(2-chloropyrimidin-4-yl)-1,3-thiazol-4-yl]-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide
CID 86636591
3-[2-tert-butyl-5-(2-chloropyrimidin-4-yl)-1,3-thiazol-4-yl]-2-fluoro-N-propylsulfanylaniline
CID 172569923
1-[3-[2-tert-butyl-5-(2-chloropyrimidin-4-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2-methylpropane-1-sulfonamide
CID 88894585
1-[3-[2-tert-butyl-5-(2-chloropyrimidin-4-yl)-1,3-thiazol-4-yl]-2,4-difluorophenyl]propane-1-sulfonamide
CID 88894588

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-tert-butyl-5-(2-chloropyrimidin-4-yl)-1,3-thiazol-4-yl]phenyl]-1-(2,6-difluorophenyl)ethanone?
The IUPAC name of 2-[3-[2-tert-butyl-5-(2-chloropyrimidin-4-yl)-1,3-thiazol-4-yl]phenyl]-1-(2,6-difluorophenyl)ethanone (CID 58236859) is 2-[3-[2-tert-butyl-5-(2-chloropyrimidin-4-yl)-1,3-thiazol-4-yl]phenyl]-1-(2,6-difluorophenyl)ethanone.
What is the SMILES notation for 2-[3-[2-tert-butyl-5-(2-chloropyrimidin-4-yl)-1,3-thiazol-4-yl]phenyl]-1-(2,6-difluorophenyl)ethanone?
The canonical SMILES for 2-[3-[2-tert-butyl-5-(2-chloropyrimidin-4-yl)-1,3-thiazol-4-yl]phenyl]-1-(2,6-difluorophenyl)ethanone is CC(C)(C)c1nc(-c2cccc(CC(=O)c3c(F)cccc3F)c2)c(-c2ccnc(Cl)n2)s1.
What is the InChIKey of 2-[3-[2-tert-butyl-5-(2-chloropyrimidin-4-yl)-1,3-thiazol-4-yl]phenyl]-1-(2,6-difluorophenyl)ethanone?
The InChIKey is KZVAUSZVCOOBPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClF2N3OS/c1-25(2,3)23-31-21(22(33-23)18-10-11-29-24(26)30-18)15-7-4-6-14(12-15)13-19(32)20-16(27)8-5-9-17(20)28/h4-12H,13H2,1-3H3.
What are the key properties of 2-[3-[2-tert-butyl-5-(2-chloropyrimidin-4-yl)-1,3-thiazol-4-yl]phenyl]-1-(2,6-difluorophenyl)ethanone?
2-[3-[2-tert-butyl-5-(2-chloropyrimidin-4-yl)-1,3-thiazol-4-yl]phenyl]-1-(2,6-difluorophenyl)ethanone has a molecular weight of 483.97 g/mol, XLogP of 6.92, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-tert-butyl-5-(2-chloropyrimidin-4-yl)-1,3-thiazol-4-yl]phenyl]-1-(2,6-difluorophenyl)ethanone is sourced from PubChem (CID 58236859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).