ethyl 2-[2-(4-fluorophenyl)acetyl]imino-3,4-dimethyl-1,3-thiazole-5-carboxylate

C16H17FN2O3S — CID 7597220

IUPACethyl 2-[2-(4-fluorophenyl)acetyl]imino-3,4-dimethyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1s/c(=N/C(=O)Cc2ccc(F)cc2)n(C)c1C
InChIInChI=1S/C16H17FN2O3S/c1-4-22-15(21)14-10(2)19(3)16(23-14)18-13(20)9-11-5-7-12(17)8-6-11/h5-8H,4,9H2,1-3H3/b18-16+
InChIKeyPUSLSALGFAZWEL-FBMGVBCBSA-N
MW336.39 g/mol
LogP2.38
Rot. Bonds4

About ethyl 2-[2-(4-fluorophenyl)acetyl]imino-3,4-dimethyl-1,3-thiazole-5-carboxylate

ethyl 2-[2-(4-fluorophenyl)acetyl]imino-3,4-dimethyl-1,3-thiazole-5-carboxylate (PubChem CID 7597220) has the molecular formula C16H17FN2O3S and a molecular weight of 336.39 g/mol. Its IUPAC name is ethyl 2-[2-(4-fluorophenyl)acetyl]imino-3,4-dimethyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-(4-fluorophenyl)acetyl]imino-3,4-dimethyl-1,3-thiazole-5-carboxylate
PubChem CID7597220
Molecular FormulaC16H17FN2O3S
Molecular Weight336.39 g/mol
Exact Mass336.09
IUPAC Nameethyl 2-[2-(4-fluorophenyl)acetyl]imino-3,4-dimethyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1s/c(=N/C(=O)Cc2ccc(F)cc2)n(C)c1C
InChIInChI=1S/C16H17FN2O3S/c1-4-22-15(21)14-10(2)19(3)16(23-14)18-13(20)9-11-5-7-12(17)8-6-11/h5-8H,4,9H2,1-3H3/b18-16+
InChIKeyPUSLSALGFAZWEL-FBMGVBCBSA-N
XLogP2.38
TPSA60.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 52.38
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-[2-(4-fluorophenyl)acetyl]imino-3,4-dimethyl-1,3-thiazole-5-carboxylate 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-[2-(4-fluorophenyl)acetyl]imino-3,4-dimethyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[2-(4-fluorophenyl)acetyl]imino-3,4-dimethyl-1,3-thiazole-5-carboxylate (CID 7597220) is ethyl 2-[2-(4-fluorophenyl)acetyl]imino-3,4-dimethyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[2-(4-fluorophenyl)acetyl]imino-3,4-dimethyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[2-(4-fluorophenyl)acetyl]imino-3,4-dimethyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1s/c(=N/C(=O)Cc2ccc(F)cc2)n(C)c1C.
What is the InChIKey of ethyl 2-[2-(4-fluorophenyl)acetyl]imino-3,4-dimethyl-1,3-thiazole-5-carboxylate?
The InChIKey is PUSLSALGFAZWEL-FBMGVBCBSA-N. The full InChI is InChI=1S/C16H17FN2O3S/c1-4-22-15(21)14-10(2)19(3)16(23-14)18-13(20)9-11-5-7-12(17)8-6-11/h5-8H,4,9H2,1-3H3/b18-16+.
What are the key properties of ethyl 2-[2-(4-fluorophenyl)acetyl]imino-3,4-dimethyl-1,3-thiazole-5-carboxylate?
ethyl 2-[2-(4-fluorophenyl)acetyl]imino-3,4-dimethyl-1,3-thiazole-5-carboxylate has a molecular weight of 336.39 g/mol, XLogP of 2.38, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(4-fluorophenyl)acetyl]imino-3,4-dimethyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 7597220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).