[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 4-(dimethylamino)-3-nitrobenzoate

C19H16FN3O4S — CID 7650558

IUPAC[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 4-(dimethylamino)-3-nitrobenzoate
SMILESCN(C)c1ccc(C(=O)OCc2csc(-c3ccc(F)cc3)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H16FN3O4S/c1-22(2)16-8-5-13(9-17(16)23(25)26)19(24)27-10-15-11-28-18(21-15)12-3-6-14(20)7-4-12/h3-9,11H,10H2,1-2H3
InChIKeyOAMHLSZIASRCPF-UHFFFAOYSA-N
MW401.42 g/mol
LogP4.28
Rot. Bonds6

About [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 4-(dimethylamino)-3-nitrobenzoate

[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 4-(dimethylamino)-3-nitrobenzoate (PubChem CID 7650558) has the molecular formula C19H16FN3O4S and a molecular weight of 401.42 g/mol. Its IUPAC name is [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 4-(dimethylamino)-3-nitrobenzoate.

Molecular Properties

Compound Name[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 4-(dimethylamino)-3-nitrobenzoate
PubChem CID7650558
Molecular FormulaC19H16FN3O4S
Molecular Weight401.42 g/mol
Exact Mass401.08
IUPAC Name[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 4-(dimethylamino)-3-nitrobenzoate
SMILESCN(C)c1ccc(C(=O)OCc2csc(-c3ccc(F)cc3)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H16FN3O4S/c1-22(2)16-8-5-13(9-17(16)23(25)26)19(24)27-10-15-11-28-18(21-15)12-3-6-14(20)7-4-12/h3-9,11H,10H2,1-2H3
InChIKeyOAMHLSZIASRCPF-UHFFFAOYSA-N
XLogP4.28
TPSA85.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 4-(dimethylamino)-3-nitrobenzoate 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 [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 4-(dimethylamino)-3-nitrobenzoate?
The IUPAC name of [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 4-(dimethylamino)-3-nitrobenzoate (CID 7650558) is [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 4-(dimethylamino)-3-nitrobenzoate.
What is the SMILES notation for [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 4-(dimethylamino)-3-nitrobenzoate?
The canonical SMILES for [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 4-(dimethylamino)-3-nitrobenzoate is CN(C)c1ccc(C(=O)OCc2csc(-c3ccc(F)cc3)n2)cc1[N+](=O)[O-].
What is the InChIKey of [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 4-(dimethylamino)-3-nitrobenzoate?
The InChIKey is OAMHLSZIASRCPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN3O4S/c1-22(2)16-8-5-13(9-17(16)23(25)26)19(24)27-10-15-11-28-18(21-15)12-3-6-14(20)7-4-12/h3-9,11H,10H2,1-2H3.
What are the key properties of [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 4-(dimethylamino)-3-nitrobenzoate?
[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 4-(dimethylamino)-3-nitrobenzoate has a molecular weight of 401.42 g/mol, XLogP of 4.28, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 4-(dimethylamino)-3-nitrobenzoate is sourced from PubChem (CID 7650558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).