ethyl 3,4-dimethyl-2-(3-methylbenzoyl)imino-1,3-thiazole-5-carboxylate

C16H18N2O3S — CID 4141152

IUPACethyl 3,4-dimethyl-2-(3-methylbenzoyl)imino-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1s/c(=N/C(=O)c2cccc(C)c2)n(C)c1C
InChIInChI=1S/C16H18N2O3S/c1-5-21-15(20)13-11(3)18(4)16(22-13)17-14(19)12-8-6-7-10(2)9-12/h6-9H,5H2,1-4H3/b17-16+
InChIKeyUNTJQEIRBAFDDV-WUKNDPDISA-N
MW318.40 g/mol
LogP2.62
Rot. Bonds3

About ethyl 3,4-dimethyl-2-(3-methylbenzoyl)imino-1,3-thiazole-5-carboxylate

ethyl 3,4-dimethyl-2-(3-methylbenzoyl)imino-1,3-thiazole-5-carboxylate (PubChem CID 4141152) has the molecular formula C16H18N2O3S and a molecular weight of 318.40 g/mol. Its IUPAC name is ethyl 3,4-dimethyl-2-(3-methylbenzoyl)imino-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3,4-dimethyl-2-(3-methylbenzoyl)imino-1,3-thiazole-5-carboxylate
PubChem CID4141152
Molecular FormulaC16H18N2O3S
Molecular Weight318.40 g/mol
Exact Mass318.10
IUPAC Nameethyl 3,4-dimethyl-2-(3-methylbenzoyl)imino-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1s/c(=N/C(=O)c2cccc(C)c2)n(C)c1C
InChIInChI=1S/C16H18N2O3S/c1-5-21-15(20)13-11(3)18(4)16(22-13)17-14(19)12-8-6-7-10(2)9-12/h6-9H,5H2,1-4H3/b17-16+
InChIKeyUNTJQEIRBAFDDV-WUKNDPDISA-N
XLogP2.62
TPSA60.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 3,4-dimethyl-2-(3-methylbenzoyl)imino-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 3,4-dimethyl-2-(3-methylbenzoyl)imino-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 3,4-dimethyl-2-(3-methylbenzoyl)imino-1,3-thiazole-5-carboxylate (CID 4141152) is ethyl 3,4-dimethyl-2-(3-methylbenzoyl)imino-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 3,4-dimethyl-2-(3-methylbenzoyl)imino-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 3,4-dimethyl-2-(3-methylbenzoyl)imino-1,3-thiazole-5-carboxylate is CCOC(=O)c1s/c(=N/C(=O)c2cccc(C)c2)n(C)c1C.
What is the InChIKey of ethyl 3,4-dimethyl-2-(3-methylbenzoyl)imino-1,3-thiazole-5-carboxylate?
The InChIKey is UNTJQEIRBAFDDV-WUKNDPDISA-N. The full InChI is InChI=1S/C16H18N2O3S/c1-5-21-15(20)13-11(3)18(4)16(22-13)17-14(19)12-8-6-7-10(2)9-12/h6-9H,5H2,1-4H3/b17-16+.
What are the key properties of ethyl 3,4-dimethyl-2-(3-methylbenzoyl)imino-1,3-thiazole-5-carboxylate?
ethyl 3,4-dimethyl-2-(3-methylbenzoyl)imino-1,3-thiazole-5-carboxylate has a molecular weight of 318.40 g/mol, XLogP of 2.62, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,4-dimethyl-2-(3-methylbenzoyl)imino-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 4141152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).