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

C23H16ClF2N3OS — CID 58236730

IUPAC2-[3-[5-(2-chloropyrimidin-4-yl)-2-ethyl-1,3-thiazol-4-yl]phenyl]-1-(2,6-difluorophenyl)ethanone
SMILESCCc1nc(-c2cccc(CC(=O)c3c(F)cccc3F)c2)c(-c2ccnc(Cl)n2)s1
InChIInChI=1S/C23H16ClF2N3OS/c1-2-19-29-21(22(31-19)17-9-10-27-23(24)28-17)14-6-3-5-13(11-14)12-18(30)20-15(25)7-4-8-16(20)26/h3-11H,2,12H2,1H3
InChIKeyVLARHJGLMDDLMS-UHFFFAOYSA-N
MW455.92 g/mol
LogP6.19
Rot. Bonds6

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

2-[3-[5-(2-chloropyrimidin-4-yl)-2-ethyl-1,3-thiazol-4-yl]phenyl]-1-(2,6-difluorophenyl)ethanone (PubChem CID 58236730) has the molecular formula C23H16ClF2N3OS and a molecular weight of 455.92 g/mol. Its IUPAC name is 2-[3-[5-(2-chloropyrimidin-4-yl)-2-ethyl-1,3-thiazol-4-yl]phenyl]-1-(2,6-difluorophenyl)ethanone.

Molecular Properties

Compound Name2-[3-[5-(2-chloropyrimidin-4-yl)-2-ethyl-1,3-thiazol-4-yl]phenyl]-1-(2,6-difluorophenyl)ethanone
PubChem CID58236730
Molecular FormulaC23H16ClF2N3OS
Molecular Weight455.92 g/mol
Exact Mass455.07
IUPAC Name2-[3-[5-(2-chloropyrimidin-4-yl)-2-ethyl-1,3-thiazol-4-yl]phenyl]-1-(2,6-difluorophenyl)ethanone
SMILESCCc1nc(-c2cccc(CC(=O)c3c(F)cccc3F)c2)c(-c2ccnc(Cl)n2)s1
InChIInChI=1S/C23H16ClF2N3OS/c1-2-19-29-21(22(31-19)17-9-10-27-23(24)28-17)14-6-3-5-13(11-14)12-18(30)20-15(25)7-4-8-16(20)26/h3-11H,2,12H2,1H3
InChIKeyVLARHJGLMDDLMS-UHFFFAOYSA-N
XLogP6.19
TPSA55.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.92
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-[2-tert-butyl-5-(2-chloropyrimidin-4-yl)-1,3-thiazol-4-yl]phenyl]-1-(2,6-difluorophenyl)ethanone
CID 58236859
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
N-[3-[2-amino-5-(2-chloropyrimidin-4-yl)-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide
CID 58236717
4-[5-(2-chloropyrimidin-4-yl)-4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-2,2-dimethylbutanoic acid
CID 91440397
5-(2-chloro-4-pyridinyl)-2-ethyl-4-(3-methylphenyl)-1,3-thiazole
CID 11674063
5-(2-chloropyrimidin-4-yl)-4-(3-phenylmethoxyphenyl)-1,3-thiazol-2-amine
CID 58236707
N-[5-[2-tert-butyl-5-(2-chloropyrimidin-4-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide
CID 86636578
tert-butyl N-[[3-(2-chloropyrimidin-4-yl)phenyl]methyl]-N-ethylcarbamate
CID 86603270
2-chloro-4-[3-(2-methylpropyl)phenyl]pyrimidine
CID 116546024
methyl 3-[3-(2-chloropyrimidin-4-yl)phenyl]-2,2-dimethylpropanoate
CID 156541265
N-benzyl-4-[2-ethyl-4-(4-fluorophenyl)-1,3-thiazol-5-yl]pyridin-2-amine
CID 67537630
N-[3-[3-(2-chloropyrimidin-4-yl)-7-methoxypyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,6-difluorobenzamide
CID 59513770

Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-(2-chloropyrimidin-4-yl)-2-ethyl-1,3-thiazol-4-yl]phenyl]-1-(2,6-difluorophenyl)ethanone?
The IUPAC name of 2-[3-[5-(2-chloropyrimidin-4-yl)-2-ethyl-1,3-thiazol-4-yl]phenyl]-1-(2,6-difluorophenyl)ethanone (CID 58236730) is 2-[3-[5-(2-chloropyrimidin-4-yl)-2-ethyl-1,3-thiazol-4-yl]phenyl]-1-(2,6-difluorophenyl)ethanone.
What is the SMILES notation for 2-[3-[5-(2-chloropyrimidin-4-yl)-2-ethyl-1,3-thiazol-4-yl]phenyl]-1-(2,6-difluorophenyl)ethanone?
The canonical SMILES for 2-[3-[5-(2-chloropyrimidin-4-yl)-2-ethyl-1,3-thiazol-4-yl]phenyl]-1-(2,6-difluorophenyl)ethanone is CCc1nc(-c2cccc(CC(=O)c3c(F)cccc3F)c2)c(-c2ccnc(Cl)n2)s1.
What is the InChIKey of 2-[3-[5-(2-chloropyrimidin-4-yl)-2-ethyl-1,3-thiazol-4-yl]phenyl]-1-(2,6-difluorophenyl)ethanone?
The InChIKey is VLARHJGLMDDLMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClF2N3OS/c1-2-19-29-21(22(31-19)17-9-10-27-23(24)28-17)14-6-3-5-13(11-14)12-18(30)20-15(25)7-4-8-16(20)26/h3-11H,2,12H2,1H3.
What are the key properties of 2-[3-[5-(2-chloropyrimidin-4-yl)-2-ethyl-1,3-thiazol-4-yl]phenyl]-1-(2,6-difluorophenyl)ethanone?
2-[3-[5-(2-chloropyrimidin-4-yl)-2-ethyl-1,3-thiazol-4-yl]phenyl]-1-(2,6-difluorophenyl)ethanone has a molecular weight of 455.92 g/mol, XLogP of 6.19, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-(2-chloropyrimidin-4-yl)-2-ethyl-1,3-thiazol-4-yl]phenyl]-1-(2,6-difluorophenyl)ethanone is sourced from PubChem (CID 58236730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).