[4-(3-aminophenyl)-1,3-thiazol-2-yl]-[3-(trifluoromethyl)phenyl]carbamic acid

C17H12F3N3O2S — CID 166666645

IUPAC[4-(3-aminophenyl)-1,3-thiazol-2-yl]-[3-(trifluoromethyl)phenyl]carbamic acid
SMILESNc1cccc(-c2csc(N(C(=O)O)c3cccc(C(F)(F)F)c3)n2)c1
InChIInChI=1S/C17H12F3N3O2S/c18-17(19,20)11-4-2-6-13(8-11)23(16(24)25)15-22-14(9-26-15)10-3-1-5-12(21)7-10/h1-9H,21H2,(H,24,25)
InChIKeyILOCWEMYKQZVQL-UHFFFAOYSA-N
MW379.36 g/mol
LogP5.23
Rot. Bonds3

About [4-(3-aminophenyl)-1,3-thiazol-2-yl]-[3-(trifluoromethyl)phenyl]carbamic acid

[4-(3-aminophenyl)-1,3-thiazol-2-yl]-[3-(trifluoromethyl)phenyl]carbamic acid (PubChem CID 166666645) has the molecular formula C17H12F3N3O2S and a molecular weight of 379.36 g/mol. Its IUPAC name is [4-(3-aminophenyl)-1,3-thiazol-2-yl]-[3-(trifluoromethyl)phenyl]carbamic acid.

Molecular Properties

Compound Name[4-(3-aminophenyl)-1,3-thiazol-2-yl]-[3-(trifluoromethyl)phenyl]carbamic acid
PubChem CID166666645
Molecular FormulaC17H12F3N3O2S
Molecular Weight379.36 g/mol
Exact Mass379.06
IUPAC Name[4-(3-aminophenyl)-1,3-thiazol-2-yl]-[3-(trifluoromethyl)phenyl]carbamic acid
SMILESNc1cccc(-c2csc(N(C(=O)O)c3cccc(C(F)(F)F)c3)n2)c1
InChIInChI=1S/C17H12F3N3O2S/c18-17(19,20)11-4-2-6-13(8-11)23(16(24)25)15-22-14(9-26-15)10-3-1-5-12(21)7-10/h1-9H,21H2,(H,24,25)
InChIKeyILOCWEMYKQZVQL-UHFFFAOYSA-N
XLogP5.23
TPSA79.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.36
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(3-aminophenyl)-1,3-thiazol-2-yl]-[3-(trifluoromethyl)phenyl]carbamic acid?
The IUPAC name of [4-(3-aminophenyl)-1,3-thiazol-2-yl]-[3-(trifluoromethyl)phenyl]carbamic acid (CID 166666645) is [4-(3-aminophenyl)-1,3-thiazol-2-yl]-[3-(trifluoromethyl)phenyl]carbamic acid.
What is the SMILES notation for [4-(3-aminophenyl)-1,3-thiazol-2-yl]-[3-(trifluoromethyl)phenyl]carbamic acid?
The canonical SMILES for [4-(3-aminophenyl)-1,3-thiazol-2-yl]-[3-(trifluoromethyl)phenyl]carbamic acid is Nc1cccc(-c2csc(N(C(=O)O)c3cccc(C(F)(F)F)c3)n2)c1.
What is the InChIKey of [4-(3-aminophenyl)-1,3-thiazol-2-yl]-[3-(trifluoromethyl)phenyl]carbamic acid?
The InChIKey is ILOCWEMYKQZVQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N3O2S/c18-17(19,20)11-4-2-6-13(8-11)23(16(24)25)15-22-14(9-26-15)10-3-1-5-12(21)7-10/h1-9H,21H2,(H,24,25).
What are the key properties of [4-(3-aminophenyl)-1,3-thiazol-2-yl]-[3-(trifluoromethyl)phenyl]carbamic acid?
[4-(3-aminophenyl)-1,3-thiazol-2-yl]-[3-(trifluoromethyl)phenyl]carbamic acid has a molecular weight of 379.36 g/mol, XLogP of 5.23, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-aminophenyl)-1,3-thiazol-2-yl]-[3-(trifluoromethyl)phenyl]carbamic acid is sourced from PubChem (CID 166666645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).