N-(3-amino-4-methylphenyl)-3-(trifluoromethyl)benzamide;4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxylic acid

C21H17F3N4O3S — CID 157173675

IUPACN-(3-amino-4-methylphenyl)-3-(trifluoromethyl)benzamide;4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxylic acid
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1N.O=C(O)c1cc2scnc2[nH]1
InChIInChI=1S/C15H13F3N2O.C6H4N2O2S/c1-9-5-6-12(8-13(9)19)20-14(21)10-3-2-4-11(7-10)15(16,17)18;9-6(10)3-1-4-5(8-3)7-2-11-4/h2-8H,19H2,1H3,(H,20,21);1-2,8H,(H,9,10)
InChIKeyANTMCBRUMDBMMN-UHFFFAOYSA-N
MW462.45 g/mol
LogP5.17
Rot. Bonds3

About N-(3-amino-4-methylphenyl)-3-(trifluoromethyl)benzamide;4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxylic acid

N-(3-amino-4-methylphenyl)-3-(trifluoromethyl)benzamide;4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxylic acid (PubChem CID 157173675) has the molecular formula C21H17F3N4O3S and a molecular weight of 462.45 g/mol. Its IUPAC name is N-(3-amino-4-methylphenyl)-3-(trifluoromethyl)benzamide;4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxylic acid.

Molecular Properties

Compound NameN-(3-amino-4-methylphenyl)-3-(trifluoromethyl)benzamide;4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxylic acid
PubChem CID157173675
Molecular FormulaC21H17F3N4O3S
Molecular Weight462.45 g/mol
Exact Mass462.10
IUPAC NameN-(3-amino-4-methylphenyl)-3-(trifluoromethyl)benzamide;4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxylic acid
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1N.O=C(O)c1cc2scnc2[nH]1
InChIInChI=1S/C15H13F3N2O.C6H4N2O2S/c1-9-5-6-12(8-13(9)19)20-14(21)10-3-2-4-11(7-10)15(16,17)18;9-6(10)3-1-4-5(8-3)7-2-11-4/h2-8H,19H2,1H3,(H,20,21);1-2,8H,(H,9,10)
InChIKeyANTMCBRUMDBMMN-UHFFFAOYSA-N
XLogP5.17
TPSA121.10 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.45
LogP ≤ 55.17
H-Bond Donors ≤ 54
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 N-(3-amino-4-methylphenyl)-3-(trifluoromethyl)benzamide;4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxylic acid?
The IUPAC name of N-(3-amino-4-methylphenyl)-3-(trifluoromethyl)benzamide;4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxylic acid (CID 157173675) is N-(3-amino-4-methylphenyl)-3-(trifluoromethyl)benzamide;4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxylic acid.
What is the SMILES notation for N-(3-amino-4-methylphenyl)-3-(trifluoromethyl)benzamide;4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxylic acid?
The canonical SMILES for N-(3-amino-4-methylphenyl)-3-(trifluoromethyl)benzamide;4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxylic acid is Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1N.O=C(O)c1cc2scnc2[nH]1.
What is the InChIKey of N-(3-amino-4-methylphenyl)-3-(trifluoromethyl)benzamide;4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxylic acid?
The InChIKey is ANTMCBRUMDBMMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N2O.C6H4N2O2S/c1-9-5-6-12(8-13(9)19)20-14(21)10-3-2-4-11(7-10)15(16,17)18;9-6(10)3-1-4-5(8-3)7-2-11-4/h2-8H,19H2,1H3,(H,20,21);1-2,8H,(H,9,10).
What are the key properties of N-(3-amino-4-methylphenyl)-3-(trifluoromethyl)benzamide;4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxylic acid?
N-(3-amino-4-methylphenyl)-3-(trifluoromethyl)benzamide;4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxylic acid has a molecular weight of 462.45 g/mol, XLogP of 5.17, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-4-methylphenyl)-3-(trifluoromethyl)benzamide;4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxylic acid is sourced from PubChem (CID 157173675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).