2-[2-chloro-4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylic acid;3-(dimethylamino)propylazanide

C16H18ClF3N3O2S- — CID 157056636

IUPAC2-[2-chloro-4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylic acid;3-(dimethylamino)propylazanide
SMILESCN(C)CCC[NH-].O=C(O)c1csc(-c2ccc(C(F)(F)F)cc2Cl)n1
InChIInChI=1S/C11H5ClF3NO2S.C5H13N2/c12-7-3-5(11(13,14)15)1-2-6(7)9-16-8(4-19-9)10(17)18;1-7(2)5-3-4-6/h1-4H,(H,17,18);6H,3-5H2,1-2H3/q;-1
InChIKeyAAVJCIDEQBAALG-UHFFFAOYSA-N
MW408.85 g/mol
LogP5.17
Rot. Bonds5

About 2-[2-chloro-4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylic acid;3-(dimethylamino)propylazanide

2-[2-chloro-4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylic acid;3-(dimethylamino)propylazanide (PubChem CID 157056636) has the molecular formula C16H18ClF3N3O2S- and a molecular weight of 408.85 g/mol. Its IUPAC name is 2-[2-chloro-4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylic acid;3-(dimethylamino)propylazanide.

Molecular Properties

Compound Name2-[2-chloro-4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylic acid;3-(dimethylamino)propylazanide
PubChem CID157056636
Molecular FormulaC16H18ClF3N3O2S-
Molecular Weight408.85 g/mol
Exact Mass408.08
IUPAC Name2-[2-chloro-4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylic acid;3-(dimethylamino)propylazanide
SMILESCN(C)CCC[NH-].O=C(O)c1csc(-c2ccc(C(F)(F)F)cc2Cl)n1
InChIInChI=1S/C11H5ClF3NO2S.C5H13N2/c12-7-3-5(11(13,14)15)1-2-6(7)9-16-8(4-19-9)10(17)18;1-7(2)5-3-4-6/h1-4H,(H,17,18);6H,3-5H2,1-2H3/q;-1
InChIKeyAAVJCIDEQBAALG-UHFFFAOYSA-N
XLogP5.17
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.85
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[2-chloro-4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylic acid;3-(dimethylamino)propylazanide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-(dimethylamino)propyl]-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide
CID 139948557
2-[3,5-bis(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylic acid
CID 87450920
2-[3-bromo-4-[3-(dimethylamino)propoxy]phenyl]-1,3-thiazole-4-carboxylic acid
CID 20994190
2-[2-chloro-4-[(4-fluorophenyl)methoxy]phenyl]-1,3-thiazole-4-carboxylic acid
CID 42865736
2-(2-chloro-4-phenylmethoxyphenyl)-1,3-thiazole-4-carboxylic acid
CID 42865737
3-[methyl-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]amino]propanoic acid
CID 119362647
2-[4-(difluoromethoxy)-8-(trifluoromethyl)dibenzofuran-1-yl]-1,3-thiazole-4-carboxylic acid
CID 46846421
[2-(4-methyl-1,3-thiazol-2-yl)-5-(trifluoromethyl)phenyl]carbamic acid
CID 90912923
ethyl 2-[2-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate
CID 115422462
2-[[2-(2,4-dichlorophenyl)-1,3-thiazole-4-carbonyl]-(2-methoxyethyl)amino]acetic acid
CID 119189802
2-(5-chloro-2-propoxyphenyl)-1,3-thiazole-4-carboxylic acid
CID 20984608
2-[2-fluoro-4-(trifluoromethoxy)phenyl]-1,3-thiazole-4-carboxylic acid
CID 169498549

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylic acid;3-(dimethylamino)propylazanide?
The IUPAC name of 2-[2-chloro-4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylic acid;3-(dimethylamino)propylazanide (CID 157056636) is 2-[2-chloro-4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylic acid;3-(dimethylamino)propylazanide.
What is the SMILES notation for 2-[2-chloro-4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylic acid;3-(dimethylamino)propylazanide?
The canonical SMILES for 2-[2-chloro-4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylic acid;3-(dimethylamino)propylazanide is CN(C)CCC[NH-].O=C(O)c1csc(-c2ccc(C(F)(F)F)cc2Cl)n1.
What is the InChIKey of 2-[2-chloro-4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylic acid;3-(dimethylamino)propylazanide?
The InChIKey is AAVJCIDEQBAALG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5ClF3NO2S.C5H13N2/c12-7-3-5(11(13,14)15)1-2-6(7)9-16-8(4-19-9)10(17)18;1-7(2)5-3-4-6/h1-4H,(H,17,18);6H,3-5H2,1-2H3/q;-1.
What are the key properties of 2-[2-chloro-4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylic acid;3-(dimethylamino)propylazanide?
2-[2-chloro-4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylic acid;3-(dimethylamino)propylazanide has a molecular weight of 408.85 g/mol, XLogP of 5.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylic acid;3-(dimethylamino)propylazanide is sourced from PubChem (CID 157056636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).