[(1R)-1-(2,5-difluorophenyl)ethyl] 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate

C16H13F2N3O2S — CID 94646184

IUPAC[(1R)-1-(2,5-difluorophenyl)ethyl] 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate
SMILESC[C@@H](OC(=O)c1csc(-c2cnn(C)c2)n1)c1cc(F)ccc1F
InChIInChI=1S/C16H13F2N3O2S/c1-9(12-5-11(17)3-4-13(12)18)23-16(22)14-8-24-15(20-14)10-6-19-21(2)7-10/h3-9H,1-2H3/t9-/m1/s1
InChIKeyDUQVPBHWIXWDJY-SECBINFHSA-N
MW349.36 g/mol
LogP3.74
Rot. Bonds4

About [(1R)-1-(2,5-difluorophenyl)ethyl] 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate

[(1R)-1-(2,5-difluorophenyl)ethyl] 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate (PubChem CID 94646184) has the molecular formula C16H13F2N3O2S and a molecular weight of 349.36 g/mol. Its IUPAC name is [(1R)-1-(2,5-difluorophenyl)ethyl] 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name[(1R)-1-(2,5-difluorophenyl)ethyl] 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate
PubChem CID94646184
Molecular FormulaC16H13F2N3O2S
Molecular Weight349.36 g/mol
Exact Mass349.07
IUPAC Name[(1R)-1-(2,5-difluorophenyl)ethyl] 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate
SMILESC[C@@H](OC(=O)c1csc(-c2cnn(C)c2)n1)c1cc(F)ccc1F
InChIInChI=1S/C16H13F2N3O2S/c1-9(12-5-11(17)3-4-13(12)18)23-16(22)14-8-24-15(20-14)10-6-19-21(2)7-10/h3-9H,1-2H3/t9-/m1/s1
InChIKeyDUQVPBHWIXWDJY-SECBINFHSA-N
XLogP3.74
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.36
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(3,4-difluorophenyl)-2-oxoethyl] 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate
CID 55994969
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate
CID 55866842
[1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate
CID 55996000
[1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate
CID 55995616
N-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonyl-2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide
CID 86897235
hexyl 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate
CID 87044314
[(2S)-1-amino-1-oxopropan-2-yl] 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate
CID 8824550
[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate
CID 55866968
methyl 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate
CID 67325329
N-[1-(2-bromophenyl)ethyl]-2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide
CID 47047800
N-(2,5-diethoxyphenyl)-2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide
CID 55790210
[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate
CID 9135820

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(2,5-difluorophenyl)ethyl] 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate?
The IUPAC name of [(1R)-1-(2,5-difluorophenyl)ethyl] 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate (CID 94646184) is [(1R)-1-(2,5-difluorophenyl)ethyl] 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for [(1R)-1-(2,5-difluorophenyl)ethyl] 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for [(1R)-1-(2,5-difluorophenyl)ethyl] 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate is C[C@@H](OC(=O)c1csc(-c2cnn(C)c2)n1)c1cc(F)ccc1F.
What is the InChIKey of [(1R)-1-(2,5-difluorophenyl)ethyl] 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate?
The InChIKey is DUQVPBHWIXWDJY-SECBINFHSA-N. The full InChI is InChI=1S/C16H13F2N3O2S/c1-9(12-5-11(17)3-4-13(12)18)23-16(22)14-8-24-15(20-14)10-6-19-21(2)7-10/h3-9H,1-2H3/t9-/m1/s1.
What are the key properties of [(1R)-1-(2,5-difluorophenyl)ethyl] 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate?
[(1R)-1-(2,5-difluorophenyl)ethyl] 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate has a molecular weight of 349.36 g/mol, XLogP of 3.74, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(2,5-difluorophenyl)ethyl] 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 94646184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).