Ethyl 3-(4-methylphenyl)-4-(methylsulfanyl)-2-thioxo-2,3-dihydro-1,3-thiazole-5-carboxylate

C14H15NO2S3 — CID 1488613

IUPACethyl 3-(4-methylphenyl)-4-methylsulfanyl-2-sulfanylidene-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)C1=C(N(C(=S)S1)C2=CC=C(C=C2)C)SC
InChIInChI=1S/C14H15NO2S3/c1-4-17-13(16)11-12(19-3)15(14(18)20-11)10-7-5-9(2)6-8-10/h5-8H,4H2,1-3H3
InChIKeyBSUNJQOXPNXWJQ-UHFFFAOYSA-N
MW325.50 g/mol
LogP4.10
Rot. Bonds5

About Ethyl 3-(4-methylphenyl)-4-(methylsulfanyl)-2-thioxo-2,3-dihydro-1,3-thiazole-5-carboxylate

Ethyl 3-(4-methylphenyl)-4-(methylsulfanyl)-2-thioxo-2,3-dihydro-1,3-thiazole-5-carboxylate (PubChem CID 1488613) has the molecular formula C14H15NO2S3 and a molecular weight of 325.50 g/mol. Its IUPAC name is ethyl 3-(4-methylphenyl)-4-methylsulfanyl-2-sulfanylidene-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound NameEthyl 3-(4-methylphenyl)-4-(methylsulfanyl)-2-thioxo-2,3-dihydro-1,3-thiazole-5-carboxylate
PubChem CID1488613
Molecular FormulaC14H15NO2S3
Molecular Weight325.50 g/mol
Exact Mass325.03
IUPAC Nameethyl 3-(4-methylphenyl)-4-methylsulfanyl-2-sulfanylidene-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)C1=C(N(C(=S)S1)C2=CC=C(C=C2)C)SC
InChIInChI=1S/C14H15NO2S3/c1-4-17-13(16)11-12(19-3)15(14(18)20-11)10-7-5-9(2)6-8-10/h5-8H,4H2,1-3H3
InChIKeyBSUNJQOXPNXWJQ-UHFFFAOYSA-N
XLogP4.10
TPSA112.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity428

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.50
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze Ethyl 3-(4-methylphenyl)-4-(methylsulfanyl)-2-thioxo-2,3-dihydro-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-methylphenyl)-4-(methylsulfanyl)-2-thioxo-2,3-dihydro-1,3-thiazole-5-carboxylate?
The IUPAC name of Ethyl 3-(4-methylphenyl)-4-(methylsulfanyl)-2-thioxo-2,3-dihydro-1,3-thiazole-5-carboxylate (CID 1488613) is ethyl 3-(4-methylphenyl)-4-methylsulfanyl-2-sulfanylidene-1,3-thiazole-5-carboxylate.
What is the SMILES notation for Ethyl 3-(4-methylphenyl)-4-(methylsulfanyl)-2-thioxo-2,3-dihydro-1,3-thiazole-5-carboxylate?
The canonical SMILES for Ethyl 3-(4-methylphenyl)-4-(methylsulfanyl)-2-thioxo-2,3-dihydro-1,3-thiazole-5-carboxylate is CCOC(=O)C1=C(N(C(=S)S1)C2=CC=C(C=C2)C)SC.
What is the InChIKey of Ethyl 3-(4-methylphenyl)-4-(methylsulfanyl)-2-thioxo-2,3-dihydro-1,3-thiazole-5-carboxylate?
The InChIKey is BSUNJQOXPNXWJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO2S3/c1-4-17-13(16)11-12(19-3)15(14(18)20-11)10-7-5-9(2)6-8-10/h5-8H,4H2,1-3H3.
What are the key properties of Ethyl 3-(4-methylphenyl)-4-(methylsulfanyl)-2-thioxo-2,3-dihydro-1,3-thiazole-5-carboxylate?
Ethyl 3-(4-methylphenyl)-4-(methylsulfanyl)-2-thioxo-2,3-dihydro-1,3-thiazole-5-carboxylate has a molecular weight of 325.50 g/mol, XLogP of 4.10, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for Ethyl 3-(4-methylphenyl)-4-(methylsulfanyl)-2-thioxo-2,3-dihydro-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 1488613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).