ethyl 3-(4-methylphenyl)-4-methylsulfanyl-2-sulfanylidene-1,3-thiazole-5-carboxylate

C14H15NO2S3 — CID 1488613

IUPACethyl 3-(4-methylphenyl)-4-methylsulfanyl-2-sulfanylidene-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(=S)n(-c2ccc(C)cc2)c1SC
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
MW325.48 g/mol
LogP4.48
Rot. Bonds4

About ethyl 3-(4-methylphenyl)-4-methylsulfanyl-2-sulfanylidene-1,3-thiazole-5-carboxylate

ethyl 3-(4-methylphenyl)-4-methylsulfanyl-2-sulfanylidene-1,3-thiazole-5-carboxylate (PubChem CID 1488613) has the molecular formula C14H15NO2S3 and a molecular weight of 325.48 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-sulfanylidene-1,3-thiazole-5-carboxylate
PubChem CID1488613
Molecular FormulaC14H15NO2S3
Molecular Weight325.48 g/mol
Exact Mass325.03
IUPAC Nameethyl 3-(4-methylphenyl)-4-methylsulfanyl-2-sulfanylidene-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(=S)n(-c2ccc(C)cc2)c1SC
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
XLogP4.48
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.48
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-methylphenyl)-4-methylsulfanyl-2-sulfanylidene-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 3-(4-methylphenyl)-4-methylsulfanyl-2-sulfanylidene-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-sulfanylidene-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 3-(4-methylphenyl)-4-methylsulfanyl-2-sulfanylidene-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(=S)n(-c2ccc(C)cc2)c1SC.
What is the InChIKey of ethyl 3-(4-methylphenyl)-4-methylsulfanyl-2-sulfanylidene-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-sulfanylidene-1,3-thiazole-5-carboxylate?
ethyl 3-(4-methylphenyl)-4-methylsulfanyl-2-sulfanylidene-1,3-thiazole-5-carboxylate has a molecular weight of 325.48 g/mol, XLogP of 4.48, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-methylphenyl)-4-methylsulfanyl-2-sulfanylidene-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).