4-methyl-2-[(2,2,2-trifluoroethoxycarbonylamino)methyl]-1,3-thiazole-5-carboxylic acid

C9H9F3N2O4S — CID 63628309

IUPAC4-methyl-2-[(2,2,2-trifluoroethoxycarbonylamino)methyl]-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(CNC(=O)OCC(F)(F)F)sc1C(=O)O
InChIInChI=1S/C9H9F3N2O4S/c1-4-6(7(15)16)19-5(14-4)2-13-8(17)18-3-9(10,11)12/h2-3H2,1H3,(H,13,17)(H,15,16)
InChIKeyNMCJOXZEHIJHHI-UHFFFAOYSA-N
MW298.24 g/mol
LogP1.94
Rot. Bonds4

About 4-methyl-2-[(2,2,2-trifluoroethoxycarbonylamino)methyl]-1,3-thiazole-5-carboxylic acid

4-methyl-2-[(2,2,2-trifluoroethoxycarbonylamino)methyl]-1,3-thiazole-5-carboxylic acid (PubChem CID 63628309) has the molecular formula C9H9F3N2O4S and a molecular weight of 298.24 g/mol. Its IUPAC name is 4-methyl-2-[(2,2,2-trifluoroethoxycarbonylamino)methyl]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-methyl-2-[(2,2,2-trifluoroethoxycarbonylamino)methyl]-1,3-thiazole-5-carboxylic acid
PubChem CID63628309
Molecular FormulaC9H9F3N2O4S
Molecular Weight298.24 g/mol
Exact Mass298.02
IUPAC Name4-methyl-2-[(2,2,2-trifluoroethoxycarbonylamino)methyl]-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(CNC(=O)OCC(F)(F)F)sc1C(=O)O
InChIInChI=1S/C9H9F3N2O4S/c1-4-6(7(15)16)19-5(14-4)2-13-8(17)18-3-9(10,11)12/h2-3H2,1H3,(H,13,17)(H,15,16)
InChIKeyNMCJOXZEHIJHHI-UHFFFAOYSA-N
XLogP1.94
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.24
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[(2,2,2-trifluoroethoxycarbonylamino)methyl]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-methyl-2-[(2,2,2-trifluoroethoxycarbonylamino)methyl]-1,3-thiazole-5-carboxylic acid (CID 63628309) is 4-methyl-2-[(2,2,2-trifluoroethoxycarbonylamino)methyl]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-methyl-2-[(2,2,2-trifluoroethoxycarbonylamino)methyl]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-methyl-2-[(2,2,2-trifluoroethoxycarbonylamino)methyl]-1,3-thiazole-5-carboxylic acid is Cc1nc(CNC(=O)OCC(F)(F)F)sc1C(=O)O.
What is the InChIKey of 4-methyl-2-[(2,2,2-trifluoroethoxycarbonylamino)methyl]-1,3-thiazole-5-carboxylic acid?
The InChIKey is NMCJOXZEHIJHHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N2O4S/c1-4-6(7(15)16)19-5(14-4)2-13-8(17)18-3-9(10,11)12/h2-3H2,1H3,(H,13,17)(H,15,16).
What are the key properties of 4-methyl-2-[(2,2,2-trifluoroethoxycarbonylamino)methyl]-1,3-thiazole-5-carboxylic acid?
4-methyl-2-[(2,2,2-trifluoroethoxycarbonylamino)methyl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 298.24 g/mol, XLogP of 1.94, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[(2,2,2-trifluoroethoxycarbonylamino)methyl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 63628309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).