[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 2-amino-4-fluorobenzoate

C17H12F2N2O2S — CID 16612092

IUPAC[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 2-amino-4-fluorobenzoate
SMILESNc1cc(F)ccc1C(=O)OCc1csc(-c2ccc(F)cc2)n1
InChIInChI=1S/C17H12F2N2O2S/c18-11-3-1-10(2-4-11)16-21-13(9-24-16)8-23-17(22)14-6-5-12(19)7-15(14)20/h1-7,9H,8,20H2
InChIKeyZMJRTVOBAQBQMQ-UHFFFAOYSA-N
MW346.36 g/mol
LogP4.03
Rot. Bonds4

About [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 2-amino-4-fluorobenzoate

[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 2-amino-4-fluorobenzoate (PubChem CID 16612092) has the molecular formula C17H12F2N2O2S and a molecular weight of 346.36 g/mol. Its IUPAC name is [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 2-amino-4-fluorobenzoate.

Molecular Properties

Compound Name[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 2-amino-4-fluorobenzoate
PubChem CID16612092
Molecular FormulaC17H12F2N2O2S
Molecular Weight346.36 g/mol
Exact Mass346.06
IUPAC Name[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 2-amino-4-fluorobenzoate
SMILESNc1cc(F)ccc1C(=O)OCc1csc(-c2ccc(F)cc2)n1
InChIInChI=1S/C17H12F2N2O2S/c18-11-3-1-10(2-4-11)16-21-13(9-24-16)8-23-17(22)14-6-5-12(19)7-15(14)20/h1-7,9H,8,20H2
InChIKeyZMJRTVOBAQBQMQ-UHFFFAOYSA-N
XLogP4.03
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.36
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 4-chloro-2-fluorobenzoate
CID 8664153
[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 2,3,4-trimethoxybenzoate
CID 8611531
[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 5-fluoro-2-methoxybenzoate
CID 31221439
[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 5-methylthiophene-2-carboxylate
CID 7837999
[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 16519685
[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 2-fluoro-4-methoxybenzoate
CID 8509270
[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 31273220
[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 39818171
[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 7550414
[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 3-(4-fluorophenyl)imidazole-4-carboxylate
CID 31710897
[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 5-nitrothiophene-2-carboxylate
CID 9364403
[2-(4-ethylphenyl)-1,3-thiazol-4-yl]methyl 2,6-difluorobenzoate
CID 40747613

Frequently Asked Questions

What is the IUPAC name of [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 2-amino-4-fluorobenzoate?
The IUPAC name of [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 2-amino-4-fluorobenzoate (CID 16612092) is [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 2-amino-4-fluorobenzoate.
What is the SMILES notation for [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 2-amino-4-fluorobenzoate?
The canonical SMILES for [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 2-amino-4-fluorobenzoate is Nc1cc(F)ccc1C(=O)OCc1csc(-c2ccc(F)cc2)n1.
What is the InChIKey of [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 2-amino-4-fluorobenzoate?
The InChIKey is ZMJRTVOBAQBQMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F2N2O2S/c18-11-3-1-10(2-4-11)16-21-13(9-24-16)8-23-17(22)14-6-5-12(19)7-15(14)20/h1-7,9H,8,20H2.
What are the key properties of [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 2-amino-4-fluorobenzoate?
[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 2-amino-4-fluorobenzoate has a molecular weight of 346.36 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 2-amino-4-fluorobenzoate is sourced from PubChem (CID 16612092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).