ethyl 4-methylsulfanyl-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxylate

C13H13NO2S3 — CID 1486791

IUPACethyl 4-methylsulfanyl-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(=S)n(-c2ccccc2)c1SC
InChIInChI=1S/C13H13NO2S3/c1-3-16-12(15)10-11(18-2)14(13(17)19-10)9-7-5-4-6-8-9/h4-8H,3H2,1-2H3
InChIKeyGEZZIEZEFZBWDO-UHFFFAOYSA-N
MW311.45 g/mol
LogP4.17
Rot. Bonds4

About ethyl 4-methylsulfanyl-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxylate

ethyl 4-methylsulfanyl-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxylate (PubChem CID 1486791) has the molecular formula C13H13NO2S3 and a molecular weight of 311.45 g/mol. Its IUPAC name is ethyl 4-methylsulfanyl-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-methylsulfanyl-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxylate
PubChem CID1486791
Molecular FormulaC13H13NO2S3
Molecular Weight311.45 g/mol
Exact Mass311.01
IUPAC Nameethyl 4-methylsulfanyl-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(=S)n(-c2ccccc2)c1SC
InChIInChI=1S/C13H13NO2S3/c1-3-16-12(15)10-11(18-2)14(13(17)19-10)9-7-5-4-6-8-9/h4-8H,3H2,1-2H3
InChIKeyGEZZIEZEFZBWDO-UHFFFAOYSA-N
XLogP4.17
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 54.17
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 4-methylsulfanyl-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 4-methylsulfanyl-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxylate (CID 1486791) is ethyl 4-methylsulfanyl-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 4-methylsulfanyl-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 4-methylsulfanyl-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(=S)n(-c2ccccc2)c1SC.
What is the InChIKey of ethyl 4-methylsulfanyl-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxylate?
The InChIKey is GEZZIEZEFZBWDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO2S3/c1-3-16-12(15)10-11(18-2)14(13(17)19-10)9-7-5-4-6-8-9/h4-8H,3H2,1-2H3.
What are the key properties of ethyl 4-methylsulfanyl-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxylate?
ethyl 4-methylsulfanyl-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxylate has a molecular weight of 311.45 g/mol, XLogP of 4.17, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methylsulfanyl-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 1486791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).