3-[(2Z)-2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-2-propoxyiminoethoxy]benzoic acid

C21H19FN2O4S — CID 89358711

IUPAC3-[(2Z)-2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-2-propoxyiminoethoxy]benzoic acid
SMILESCCCO/N=C(\COc1cccc(C(=O)O)c1)c1csc(-c2ccc(F)cc2)n1
InChIInChI=1S/C21H19FN2O4S/c1-2-10-28-24-18(12-27-17-5-3-4-15(11-17)21(25)26)19-13-29-20(23-19)14-6-8-16(22)9-7-14/h3-9,11,13H,2,10,12H2,1H3,(H,25,26)/b24-18+
InChIKeyISXPNQJGOUAHKH-HKOYGPOVSA-N
MW414.46 g/mol
LogP4.86
Rot. Bonds9

About 3-[(2Z)-2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-2-propoxyiminoethoxy]benzoic acid

3-[(2Z)-2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-2-propoxyiminoethoxy]benzoic acid (PubChem CID 89358711) has the molecular formula C21H19FN2O4S and a molecular weight of 414.46 g/mol. Its IUPAC name is 3-[(2Z)-2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-2-propoxyiminoethoxy]benzoic acid.

Molecular Properties

Compound Name3-[(2Z)-2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-2-propoxyiminoethoxy]benzoic acid
PubChem CID89358711
Molecular FormulaC21H19FN2O4S
Molecular Weight414.46 g/mol
Exact Mass414.10
IUPAC Name3-[(2Z)-2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-2-propoxyiminoethoxy]benzoic acid
SMILESCCCO/N=C(\COc1cccc(C(=O)O)c1)c1csc(-c2ccc(F)cc2)n1
InChIInChI=1S/C21H19FN2O4S/c1-2-10-28-24-18(12-27-17-5-3-4-15(11-17)21(25)26)19-13-29-20(23-19)14-6-8-16(22)9-7-14/h3-9,11,13H,2,10,12H2,1H3,(H,25,26)/b24-18+
InChIKeyISXPNQJGOUAHKH-HKOYGPOVSA-N
XLogP4.86
TPSA81.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[(2Z)-2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-2-propoxyiminoethoxy]benzoic acid 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 3-[(2Z)-2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-2-propoxyiminoethoxy]benzoic acid?
The IUPAC name of 3-[(2Z)-2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-2-propoxyiminoethoxy]benzoic acid (CID 89358711) is 3-[(2Z)-2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-2-propoxyiminoethoxy]benzoic acid.
What is the SMILES notation for 3-[(2Z)-2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-2-propoxyiminoethoxy]benzoic acid?
The canonical SMILES for 3-[(2Z)-2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-2-propoxyiminoethoxy]benzoic acid is CCCO/N=C(\COc1cccc(C(=O)O)c1)c1csc(-c2ccc(F)cc2)n1.
What is the InChIKey of 3-[(2Z)-2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-2-propoxyiminoethoxy]benzoic acid?
The InChIKey is ISXPNQJGOUAHKH-HKOYGPOVSA-N. The full InChI is InChI=1S/C21H19FN2O4S/c1-2-10-28-24-18(12-27-17-5-3-4-15(11-17)21(25)26)19-13-29-20(23-19)14-6-8-16(22)9-7-14/h3-9,11,13H,2,10,12H2,1H3,(H,25,26)/b24-18+.
What are the key properties of 3-[(2Z)-2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-2-propoxyiminoethoxy]benzoic acid?
3-[(2Z)-2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-2-propoxyiminoethoxy]benzoic acid has a molecular weight of 414.46 g/mol, XLogP of 4.86, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2Z)-2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-2-propoxyiminoethoxy]benzoic acid is sourced from PubChem (CID 89358711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).