ethyl 2-[4-(4-chlorophenyl)-2-(4-fluorophenyl)imino-1,3-thiazol-3-yl]acetate

C19H16ClFN2O2S — CID 1042412

IUPACethyl 2-[4-(4-chlorophenyl)-2-(4-fluorophenyl)imino-1,3-thiazol-3-yl]acetate
SMILESCCOC(=O)Cn1c(-c2ccc(Cl)cc2)cs/c1=N\c1ccc(F)cc1
InChIInChI=1S/C19H16ClFN2O2S/c1-2-25-18(24)11-23-17(13-3-5-14(20)6-4-13)12-26-19(23)22-16-9-7-15(21)8-10-16/h3-10,12H,2,11H2,1H3/b22-19-
InChIKeyNKAONOYRCHWQPE-QOCHGBHMSA-N
MW390.87 g/mol
LogP4.80
Rot. Bonds5

About ethyl 2-[4-(4-chlorophenyl)-2-(4-fluorophenyl)imino-1,3-thiazol-3-yl]acetate

ethyl 2-[4-(4-chlorophenyl)-2-(4-fluorophenyl)imino-1,3-thiazol-3-yl]acetate (PubChem CID 1042412) has the molecular formula C19H16ClFN2O2S and a molecular weight of 390.87 g/mol. Its IUPAC name is ethyl 2-[4-(4-chlorophenyl)-2-(4-fluorophenyl)imino-1,3-thiazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-(4-chlorophenyl)-2-(4-fluorophenyl)imino-1,3-thiazol-3-yl]acetate
PubChem CID1042412
Molecular FormulaC19H16ClFN2O2S
Molecular Weight390.87 g/mol
Exact Mass390.06
IUPAC Nameethyl 2-[4-(4-chlorophenyl)-2-(4-fluorophenyl)imino-1,3-thiazol-3-yl]acetate
SMILESCCOC(=O)Cn1c(-c2ccc(Cl)cc2)cs/c1=N\c1ccc(F)cc1
InChIInChI=1S/C19H16ClFN2O2S/c1-2-25-18(24)11-23-17(13-3-5-14(20)6-4-13)12-26-19(23)22-16-9-7-15(21)8-10-16/h3-10,12H,2,11H2,1H3/b22-19-
InChIKeyNKAONOYRCHWQPE-QOCHGBHMSA-N
XLogP4.80
TPSA43.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.87
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}

Analyze ethyl 2-[4-(4-chlorophenyl)-2-(4-fluorophenyl)imino-1,3-thiazol-3-yl]acetate 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 ethyl 2-[4-(4-chlorophenyl)-2-(4-fluorophenyl)imino-1,3-thiazol-3-yl]acetate?
The IUPAC name of ethyl 2-[4-(4-chlorophenyl)-2-(4-fluorophenyl)imino-1,3-thiazol-3-yl]acetate (CID 1042412) is ethyl 2-[4-(4-chlorophenyl)-2-(4-fluorophenyl)imino-1,3-thiazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[4-(4-chlorophenyl)-2-(4-fluorophenyl)imino-1,3-thiazol-3-yl]acetate?
The canonical SMILES for ethyl 2-[4-(4-chlorophenyl)-2-(4-fluorophenyl)imino-1,3-thiazol-3-yl]acetate is CCOC(=O)Cn1c(-c2ccc(Cl)cc2)cs/c1=N\c1ccc(F)cc1.
What is the InChIKey of ethyl 2-[4-(4-chlorophenyl)-2-(4-fluorophenyl)imino-1,3-thiazol-3-yl]acetate?
The InChIKey is NKAONOYRCHWQPE-QOCHGBHMSA-N. The full InChI is InChI=1S/C19H16ClFN2O2S/c1-2-25-18(24)11-23-17(13-3-5-14(20)6-4-13)12-26-19(23)22-16-9-7-15(21)8-10-16/h3-10,12H,2,11H2,1H3/b22-19-.
What are the key properties of ethyl 2-[4-(4-chlorophenyl)-2-(4-fluorophenyl)imino-1,3-thiazol-3-yl]acetate?
ethyl 2-[4-(4-chlorophenyl)-2-(4-fluorophenyl)imino-1,3-thiazol-3-yl]acetate has a molecular weight of 390.87 g/mol, XLogP of 4.80, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(4-chlorophenyl)-2-(4-fluorophenyl)imino-1,3-thiazol-3-yl]acetate is sourced from PubChem (CID 1042412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).