[4-amino-2-(3-aminoanilino)-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone

C16H13FN4OS — CID 54580318

IUPAC[4-amino-2-(3-aminoanilino)-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone
SMILESNc1cccc(Nc2nc(N)c(C(=O)c3cccc(F)c3)s2)c1
InChIInChI=1S/C16H13FN4OS/c17-10-4-1-3-9(7-10)13(22)14-15(19)21-16(23-14)20-12-6-2-5-11(18)8-12/h1-8H,18-19H2,(H,20,21)
InChIKeyJFHNULPYENHDTR-UHFFFAOYSA-N
MW328.37 g/mol
LogP3.42
Rot. Bonds4

About [4-amino-2-(3-aminoanilino)-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone

[4-amino-2-(3-aminoanilino)-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone (PubChem CID 54580318) has the molecular formula C16H13FN4OS and a molecular weight of 328.37 g/mol. Its IUPAC name is [4-amino-2-(3-aminoanilino)-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone.

Molecular Properties

Compound Name[4-amino-2-(3-aminoanilino)-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone
PubChem CID54580318
Molecular FormulaC16H13FN4OS
Molecular Weight328.37 g/mol
Exact Mass328.08
IUPAC Name[4-amino-2-(3-aminoanilino)-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone
SMILESNc1cccc(Nc2nc(N)c(C(=O)c3cccc(F)c3)s2)c1
InChIInChI=1S/C16H13FN4OS/c17-10-4-1-3-9(7-10)13(22)14-15(19)21-16(23-14)20-12-6-2-5-11(18)8-12/h1-8H,18-19H2,(H,20,21)
InChIKeyJFHNULPYENHDTR-UHFFFAOYSA-N
XLogP3.42
TPSA94.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [4-amino-2-(3-aminoanilino)-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-amino-2-(3-aminoanilino)-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone?
The IUPAC name of [4-amino-2-(3-aminoanilino)-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone (CID 54580318) is [4-amino-2-(3-aminoanilino)-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone.
What is the SMILES notation for [4-amino-2-(3-aminoanilino)-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone?
The canonical SMILES for [4-amino-2-(3-aminoanilino)-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone is Nc1cccc(Nc2nc(N)c(C(=O)c3cccc(F)c3)s2)c1.
What is the InChIKey of [4-amino-2-(3-aminoanilino)-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone?
The InChIKey is JFHNULPYENHDTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN4OS/c17-10-4-1-3-9(7-10)13(22)14-15(19)21-16(23-14)20-12-6-2-5-11(18)8-12/h1-8H,18-19H2,(H,20,21).
What are the key properties of [4-amino-2-(3-aminoanilino)-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone?
[4-amino-2-(3-aminoanilino)-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone has a molecular weight of 328.37 g/mol, XLogP of 3.42, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-2-(3-aminoanilino)-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone is sourced from PubChem (CID 54580318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).