3-aminobenzamide;2-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid

C12H10F3N3O3S — CID 174733955

IUPAC3-aminobenzamide;2-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
SMILESNC(=O)c1cccc(N)c1.O=C(O)c1cnc(C(F)(F)F)s1
InChIInChI=1S/C7H8N2O.C5H2F3NO2S/c8-6-3-1-2-5(4-6)7(9)10;6-5(7,8)4-9-1-2(12-4)3(10)11/h1-4H,8H2,(H2,9,10);1H,(H,10,11)
InChIKeyIKCGJYJMWZTVED-UHFFFAOYSA-N
MW333.29 g/mol
LogP2.23
Rot. Bonds2

About 3-aminobenzamide;2-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid

3-aminobenzamide;2-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid (PubChem CID 174733955) has the molecular formula C12H10F3N3O3S and a molecular weight of 333.29 g/mol. Its IUPAC name is 3-aminobenzamide;2-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name3-aminobenzamide;2-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
PubChem CID174733955
Molecular FormulaC12H10F3N3O3S
Molecular Weight333.29 g/mol
Exact Mass333.04
IUPAC Name3-aminobenzamide;2-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
SMILESNC(=O)c1cccc(N)c1.O=C(O)c1cnc(C(F)(F)F)s1
InChIInChI=1S/C7H8N2O.C5H2F3NO2S/c8-6-3-1-2-5(4-6)7(9)10;6-5(7,8)4-9-1-2(12-4)3(10)11/h1-4H,8H2,(H2,9,10);1H,(H,10,11)
InChIKeyIKCGJYJMWZTVED-UHFFFAOYSA-N
XLogP2.23
TPSA119.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.29
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-aminobenzamide;2-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 3-aminobenzamide;2-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid (CID 174733955) is 3-aminobenzamide;2-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 3-aminobenzamide;2-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 3-aminobenzamide;2-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid is NC(=O)c1cccc(N)c1.O=C(O)c1cnc(C(F)(F)F)s1.
What is the InChIKey of 3-aminobenzamide;2-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid?
The InChIKey is IKCGJYJMWZTVED-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O.C5H2F3NO2S/c8-6-3-1-2-5(4-6)7(9)10;6-5(7,8)4-9-1-2(12-4)3(10)11/h1-4H,8H2,(H2,9,10);1H,(H,10,11).
What are the key properties of 3-aminobenzamide;2-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid?
3-aminobenzamide;2-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid has a molecular weight of 333.29 g/mol, XLogP of 2.23, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminobenzamide;2-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 174733955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).