methyl (3S)-3-(2-methyl-1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoate

C12H14F3NO2S — CID 165405059

IUPACmethyl (3S)-3-(2-methyl-1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoate
SMILESCOC(=O)C[C@H](c1cnc(C)s1)C1(C(F)(F)F)CC1
InChIInChI=1S/C12H14F3NO2S/c1-7-16-6-9(19-7)8(5-10(17)18-2)11(3-4-11)12(13,14)15/h6,8H,3-5H2,1-2H3/t8-/m1/s1
InChIKeyNGPOOBLCYNCYHQ-MRVPVSSYSA-N
MW293.31 g/mol
LogP3.44
Rot. Bonds4

About methyl (3S)-3-(2-methyl-1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoate

methyl (3S)-3-(2-methyl-1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoate (PubChem CID 165405059) has the molecular formula C12H14F3NO2S and a molecular weight of 293.31 g/mol. Its IUPAC name is methyl (3S)-3-(2-methyl-1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoate.

Molecular Properties

Compound Namemethyl (3S)-3-(2-methyl-1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoate
PubChem CID165405059
Molecular FormulaC12H14F3NO2S
Molecular Weight293.31 g/mol
Exact Mass293.07
IUPAC Namemethyl (3S)-3-(2-methyl-1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoate
SMILESCOC(=O)C[C@H](c1cnc(C)s1)C1(C(F)(F)F)CC1
InChIInChI=1S/C12H14F3NO2S/c1-7-16-6-9(19-7)8(5-10(17)18-2)11(3-4-11)12(13,14)15/h6,8H,3-5H2,1-2H3/t8-/m1/s1
InChIKeyNGPOOBLCYNCYHQ-MRVPVSSYSA-N
XLogP3.44
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.31
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(1R)-1-[2-(2,2,2-trifluoroethoxy)-1,3-thiazol-5-yl]ethyl]cyclopropane-1-carboxamide
CID 141643726
1-[(1S)-1-[2-(2,2,2-trifluoroethoxy)-1,3-thiazol-5-yl]ethyl]cyclopropane-1-carboxamide
CID 141643824
(3S)-3-(1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid
CID 165405168
(3S)-3-(5-methyl-1,3-thiazol-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid
CID 165405181
(3S)-3-(2-methyl-1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid
CID 165405366
(3R)-3-(2-methyl-1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid
CID 165405549
(3S)-3-(5-methyl-1,3-thiazol-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid;sulfane
CID 167532571
sulfane;(3S)-3-(1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid
CID 167565459
Methyl 1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]cyclopropane-1-carboxylate
CID 169171775
3-(1,3-Thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid
CID 169694038
3-(5-Methyl-1,3-thiazol-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid
CID 169694082
3-(2-Methyl-1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid
CID 175526187

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-(2-methyl-1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoate?
The IUPAC name of methyl (3S)-3-(2-methyl-1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoate (CID 165405059) is methyl (3S)-3-(2-methyl-1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoate.
What is the SMILES notation for methyl (3S)-3-(2-methyl-1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoate?
The canonical SMILES for methyl (3S)-3-(2-methyl-1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoate is COC(=O)C[C@H](c1cnc(C)s1)C1(C(F)(F)F)CC1.
What is the InChIKey of methyl (3S)-3-(2-methyl-1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoate?
The InChIKey is NGPOOBLCYNCYHQ-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H14F3NO2S/c1-7-16-6-9(19-7)8(5-10(17)18-2)11(3-4-11)12(13,14)15/h6,8H,3-5H2,1-2H3/t8-/m1/s1.
What are the key properties of methyl (3S)-3-(2-methyl-1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoate?
methyl (3S)-3-(2-methyl-1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoate has a molecular weight of 293.31 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-(2-methyl-1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoate is sourced from PubChem (CID 165405059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).