2-[[[(1R,2S)-2-[2-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid

C16H13F3N2O4S — CID 124570466

IUPAC2-[[[(1R,2S)-2-[2-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(CNC(=O)[C@@H]2C[C@@H]2c2ccccc2OC(F)(F)F)n1
InChIInChI=1S/C16H13F3N2O4S/c17-16(18,19)25-12-4-2-1-3-8(12)9-5-10(9)14(22)20-6-13-21-11(7-26-13)15(23)24/h1-4,7,9-10H,5-6H2,(H,20,22)(H,23,24)/t9-,10-/m1/s1
InChIKeyOJFGVNFFVZWDKC-NXEZZACHSA-N
MW386.35 g/mol
LogP3.16
Rot. Bonds6

About 2-[[[(1R,2S)-2-[2-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid

2-[[[(1R,2S)-2-[2-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 124570466) has the molecular formula C16H13F3N2O4S and a molecular weight of 386.35 g/mol. Its IUPAC name is 2-[[[(1R,2S)-2-[2-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[[(1R,2S)-2-[2-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
PubChem CID124570466
Molecular FormulaC16H13F3N2O4S
Molecular Weight386.35 g/mol
Exact Mass386.05
IUPAC Name2-[[[(1R,2S)-2-[2-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(CNC(=O)[C@@H]2C[C@@H]2c2ccccc2OC(F)(F)F)n1
InChIInChI=1S/C16H13F3N2O4S/c17-16(18,19)25-12-4-2-1-3-8(12)9-5-10(9)14(22)20-6-13-21-11(7-26-13)15(23)24/h1-4,7,9-10H,5-6H2,(H,20,22)(H,23,24)/t9-,10-/m1/s1
InChIKeyOJFGVNFFVZWDKC-NXEZZACHSA-N
XLogP3.16
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.35
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[[(1R,2S)-2-[2-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid with MolForge

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Related Compounds

2-[[[2-[2-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 102559952
2-[[[(1R,2R)-2-(2,4-difluorophenyl)cyclopropanecarbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 124570526
2-[[[(1R,2S)-2-(furan-2-yl)cyclopropanecarbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 99605986
2-[[[2-(3-methoxyphenyl)cyclopropanecarbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 119245016
N-[(2R)-2-(ethylamino)propyl]-2-[2-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide
CID 120651037
cis-(1R,2S)-N-(1,2,4-triazol-4-yl)-2-[2-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide
CID 97260178
trans-(1S,2S)-N-(1,2,4-triazol-4-yl)-2-[2-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide
CID 97260176
cis-(1S,2R)-N-(1,2,4-triazol-4-yl)-2-[2-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide
CID 97260175
(2S)-4-methyl-2-[[2-[2-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]pentanoic acid
CID 119362041
(2S,3S)-3-methyl-2-[[2-[2-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]pentanoic acid
CID 119193778
2-[[[(1S,2R)-2-cyclohexylcyclopropanecarbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 124570507
cis-(1R,2S)-N-(1-amino-2-methyl-1-oxopropan-2-yl)-2-[2-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide
CID 95775915

Frequently Asked Questions

What is the IUPAC name of 2-[[[(1R,2S)-2-[2-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[[[(1R,2S)-2-[2-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid (CID 124570466) is 2-[[[(1R,2S)-2-[2-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[[[(1R,2S)-2-[2-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[[[(1R,2S)-2-[2-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid is O=C(O)c1csc(CNC(=O)[C@@H]2C[C@@H]2c2ccccc2OC(F)(F)F)n1.
What is the InChIKey of 2-[[[(1R,2S)-2-[2-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is OJFGVNFFVZWDKC-NXEZZACHSA-N. The full InChI is InChI=1S/C16H13F3N2O4S/c17-16(18,19)25-12-4-2-1-3-8(12)9-5-10(9)14(22)20-6-13-21-11(7-26-13)15(23)24/h1-4,7,9-10H,5-6H2,(H,20,22)(H,23,24)/t9-,10-/m1/s1.
What are the key properties of 2-[[[(1R,2S)-2-[2-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid?
2-[[[(1R,2S)-2-[2-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 386.35 g/mol, XLogP of 3.16, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(1R,2S)-2-[2-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 124570466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).