1-(3-chloro-5-pyrimidin-5-yloxyphenyl)-2-[4-(1,1-difluoroethyl)-1,3-thiazol-2-yl]ethanone

C17H12ClF2N3O2S — CID 58318848

IUPAC1-(3-chloro-5-pyrimidin-5-yloxyphenyl)-2-[4-(1,1-difluoroethyl)-1,3-thiazol-2-yl]ethanone
SMILESCC(F)(F)c1csc(CC(=O)c2cc(Cl)cc(Oc3cncnc3)c2)n1
InChIInChI=1S/C17H12ClF2N3O2S/c1-17(19,20)15-8-26-16(23-15)5-14(24)10-2-11(18)4-12(3-10)25-13-6-21-9-22-7-13/h2-4,6-9H,5H2,1H3
InChIKeyGHIRGUQIOSUIAW-UHFFFAOYSA-N
MW395.82 g/mol
LogP4.92
Rot. Bonds6

About 1-(3-chloro-5-pyrimidin-5-yloxyphenyl)-2-[4-(1,1-difluoroethyl)-1,3-thiazol-2-yl]ethanone

1-(3-chloro-5-pyrimidin-5-yloxyphenyl)-2-[4-(1,1-difluoroethyl)-1,3-thiazol-2-yl]ethanone (PubChem CID 58318848) has the molecular formula C17H12ClF2N3O2S and a molecular weight of 395.82 g/mol. Its IUPAC name is 1-(3-chloro-5-pyrimidin-5-yloxyphenyl)-2-[4-(1,1-difluoroethyl)-1,3-thiazol-2-yl]ethanone.

Molecular Properties

Compound Name1-(3-chloro-5-pyrimidin-5-yloxyphenyl)-2-[4-(1,1-difluoroethyl)-1,3-thiazol-2-yl]ethanone
PubChem CID58318848
Molecular FormulaC17H12ClF2N3O2S
Molecular Weight395.82 g/mol
Exact Mass395.03
IUPAC Name1-(3-chloro-5-pyrimidin-5-yloxyphenyl)-2-[4-(1,1-difluoroethyl)-1,3-thiazol-2-yl]ethanone
SMILESCC(F)(F)c1csc(CC(=O)c2cc(Cl)cc(Oc3cncnc3)c2)n1
InChIInChI=1S/C17H12ClF2N3O2S/c1-17(19,20)15-8-26-16(23-15)5-14(24)10-2-11(18)4-12(3-10)25-13-6-21-9-22-7-13/h2-4,6-9H,5H2,1H3
InChIKeyGHIRGUQIOSUIAW-UHFFFAOYSA-N
XLogP4.92
TPSA64.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.82
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

VU-0409106
CID 50990953
3-chloro-N-[4-(fluoromethyl)-1,3-thiazol-2-yl]-5-pyrimidin-5-yloxybenzamide
CID 51033449
3-chloro-N-[4-(difluoromethyl)-1,3-thiazol-2-yl]-5-pyrimidin-5-yloxybenzamide
CID 51033674
3-chloro-N-(4-methyl-1,3-thiazol-2-yl)-5-pyrimidin-5-yloxybenzamide
CID 72375745
3-fluoro-N-[4-(fluoromethyl)-1,3-thiazol-2-yl]-5-pyrimidin-5-yloxybenzamide
CID 72375831
3-chloro-N-(5-fluoro-4-methyl-1,3-thiazol-2-yl)-5-pyrimidin-5-yloxybenzamide
CID 72375919
3-chloro-5-pyrimidin-5-yloxy-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]benzamide
CID 72375920
N-(4-methyl-1,3-thiazol-2-yl)-3-pyrimidin-5-yloxy-5-(trifluoromethyl)benzamide
CID 72375746
3-chloro-N-(4-propyl-1,3-thiazol-2-yl)-5-pyrimidin-5-yloxybenzamide
CID 73349558
3-fluoro-N-(4-propyl-1,3-thiazol-2-yl)-5-pyrimidin-5-yloxybenzamide
CID 73349559
N-[4-(difluoromethyl)-1,3-thiazol-2-yl]-3-fluoro-5-pyrimidin-5-yloxybenzamide
CID 72375917
3-fluoro-5-pyrimidin-5-yloxy-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]benzamide
CID 72375918

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-5-pyrimidin-5-yloxyphenyl)-2-[4-(1,1-difluoroethyl)-1,3-thiazol-2-yl]ethanone?
The IUPAC name of 1-(3-chloro-5-pyrimidin-5-yloxyphenyl)-2-[4-(1,1-difluoroethyl)-1,3-thiazol-2-yl]ethanone (CID 58318848) is 1-(3-chloro-5-pyrimidin-5-yloxyphenyl)-2-[4-(1,1-difluoroethyl)-1,3-thiazol-2-yl]ethanone.
What is the SMILES notation for 1-(3-chloro-5-pyrimidin-5-yloxyphenyl)-2-[4-(1,1-difluoroethyl)-1,3-thiazol-2-yl]ethanone?
The canonical SMILES for 1-(3-chloro-5-pyrimidin-5-yloxyphenyl)-2-[4-(1,1-difluoroethyl)-1,3-thiazol-2-yl]ethanone is CC(F)(F)c1csc(CC(=O)c2cc(Cl)cc(Oc3cncnc3)c2)n1.
What is the InChIKey of 1-(3-chloro-5-pyrimidin-5-yloxyphenyl)-2-[4-(1,1-difluoroethyl)-1,3-thiazol-2-yl]ethanone?
The InChIKey is GHIRGUQIOSUIAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClF2N3O2S/c1-17(19,20)15-8-26-16(23-15)5-14(24)10-2-11(18)4-12(3-10)25-13-6-21-9-22-7-13/h2-4,6-9H,5H2,1H3.
What are the key properties of 1-(3-chloro-5-pyrimidin-5-yloxyphenyl)-2-[4-(1,1-difluoroethyl)-1,3-thiazol-2-yl]ethanone?
1-(3-chloro-5-pyrimidin-5-yloxyphenyl)-2-[4-(1,1-difluoroethyl)-1,3-thiazol-2-yl]ethanone has a molecular weight of 395.82 g/mol, XLogP of 4.92, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-5-pyrimidin-5-yloxyphenyl)-2-[4-(1,1-difluoroethyl)-1,3-thiazol-2-yl]ethanone is sourced from PubChem (CID 58318848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).