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

C11H12F3NO2S — CID 165405366

IUPAC(3S)-3-(2-methyl-1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid
SMILESCc1ncc([C@@H](CC(=O)O)C2(C(F)(F)F)CC2)s1
InChIInChI=1S/C11H12F3NO2S/c1-6-15-5-8(18-6)7(4-9(16)17)10(2-3-10)11(12,13)14/h5,7H,2-4H2,1H3,(H,16,17)/t7-/m1/s1
InChIKeyBZQFWGDRCKUHKH-SSDOTTSWSA-N
MW279.28 g/mol
LogP3.35
Rot. Bonds4

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

(3S)-3-(2-methyl-1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid (PubChem CID 165405366) has the molecular formula C11H12F3NO2S and a molecular weight of 279.28 g/mol. Its IUPAC name is (3S)-3-(2-methyl-1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid.

Molecular Properties

Compound Name(3S)-3-(2-methyl-1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid
PubChem CID165405366
Molecular FormulaC11H12F3NO2S
Molecular Weight279.28 g/mol
Exact Mass279.05
IUPAC Name(3S)-3-(2-methyl-1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid
SMILESCc1ncc([C@@H](CC(=O)O)C2(C(F)(F)F)CC2)s1
InChIInChI=1S/C11H12F3NO2S/c1-6-15-5-8(18-6)7(4-9(16)17)10(2-3-10)11(12,13)14/h5,7H,2-4H2,1H3,(H,16,17)/t7-/m1/s1
InChIKeyBZQFWGDRCKUHKH-SSDOTTSWSA-N
XLogP3.35
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.28
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-Methyl-1,3-thiazol-5-yl)propanoic acid
CID 20388953
rac-(1R,2R)-2-(2-chloro-1,3-thiazol-5-yl)cyclopropane-1-carboxylic acid
CID 165828618
methyl (3S)-3-(2-methyl-1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoate
CID 165405059
(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
(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
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
3-Fluoro-3-(1,3-thiazol-5-yl)butanoic acid
CID 83817852

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(2-methyl-1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid?
The IUPAC name of (3S)-3-(2-methyl-1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid (CID 165405366) is (3S)-3-(2-methyl-1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid.
What is the SMILES notation for (3S)-3-(2-methyl-1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid?
The canonical SMILES for (3S)-3-(2-methyl-1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid is Cc1ncc([C@@H](CC(=O)O)C2(C(F)(F)F)CC2)s1.
What is the InChIKey of (3S)-3-(2-methyl-1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid?
The InChIKey is BZQFWGDRCKUHKH-SSDOTTSWSA-N. The full InChI is InChI=1S/C11H12F3NO2S/c1-6-15-5-8(18-6)7(4-9(16)17)10(2-3-10)11(12,13)14/h5,7H,2-4H2,1H3,(H,16,17)/t7-/m1/s1.
What are the key properties of (3S)-3-(2-methyl-1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid?
(3S)-3-(2-methyl-1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid has a molecular weight of 279.28 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(2-methyl-1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid is sourced from PubChem (CID 165405366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).