5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylic acid

C16H15F3N2O4S — CID 58182201

IUPAC5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylic acid
SMILESCC(C)(C)OC(=O)Nc1sc(-c2ccccc2C(F)(F)F)nc1C(=O)O
InChIInChI=1S/C16H15F3N2O4S/c1-15(2,3)25-14(24)21-12-10(13(22)23)20-11(26-12)8-6-4-5-7-9(8)16(17,18)19/h4-7H,1-3H3,(H,21,24)(H,22,23)
InChIKeyNIFBDGXPTBIVIS-UHFFFAOYSA-N
MW388.37 g/mol
LogP4.87
Rot. Bonds3

About 5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylic acid

5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 58182201) has the molecular formula C16H15F3N2O4S and a molecular weight of 388.37 g/mol. Its IUPAC name is 5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylic acid
PubChem CID58182201
Molecular FormulaC16H15F3N2O4S
Molecular Weight388.37 g/mol
Exact Mass388.07
IUPAC Name5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylic acid
SMILESCC(C)(C)OC(=O)Nc1sc(-c2ccccc2C(F)(F)F)nc1C(=O)O
InChIInChI=1S/C16H15F3N2O4S/c1-15(2,3)25-14(24)21-12-10(13(22)23)20-11(26-12)8-6-4-5-7-9(8)16(17,18)19/h4-7H,1-3H3,(H,21,24)(H,22,23)
InChIKeyNIFBDGXPTBIVIS-UHFFFAOYSA-N
XLogP4.87
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.37
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylic acid with MolForge

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Related Compounds

ethane;5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenyl-1,3-thiazole-4-carboxylic acid
CID 144595105
tert-butyl N-[4-carbamoyl-2-(2-fluorophenyl)-1,3-thiazol-5-yl]carbamate
CID 141395789
2-(4-chlorophenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylic acid
CID 58182197
2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylic acid
CID 175912943
ethyl 5-methyl-2-[2-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate
CID 116526140
2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-3-carboxylic acid
CID 46941677
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)benzoic acid
CID 15033884
5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(6-morpholin-4-yl-3-pyridinyl)-1,3-thiazole-4-carboxylic acid
CID 123571753
3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(trifluoromethyl)pyridine-2-carboxylic acid
CID 131617499
tert-butyl N-[4-[(5-chloro-1-methylpyrazol-4-yl)carbamoyl]-2-(2,6-difluorophenyl)-1,3-thiazol-5-yl]carbamate
CID 86713771
4-(aminomethyl)-2-[2-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylic acid
CID 115059867
4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylthiophene-3-carboxylic acid
CID 59373270

Frequently Asked Questions

What is the IUPAC name of 5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylic acid (CID 58182201) is 5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylic acid is CC(C)(C)OC(=O)Nc1sc(-c2ccccc2C(F)(F)F)nc1C(=O)O.
What is the InChIKey of 5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is NIFBDGXPTBIVIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N2O4S/c1-15(2,3)25-14(24)21-12-10(13(22)23)20-11(26-12)8-6-4-5-7-9(8)16(17,18)19/h4-7H,1-3H3,(H,21,24)(H,22,23).
What are the key properties of 5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylic acid?
5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 388.37 g/mol, XLogP of 4.87, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 58182201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).