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

C13H13NO2S2 — CID 3695158

IUPACethyl 4-methyl-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(=S)n(-c2ccccc2)c1C
InChIInChI=1S/C13H13NO2S2/c1-3-16-12(15)11-9(2)14(13(17)18-11)10-7-5-4-6-8-10/h4-8H,3H2,1-2H3
InChIKeyYNFUUULESNFPMM-UHFFFAOYSA-N
MW279.39 g/mol
LogP3.75
Rot. Bonds3

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

ethyl 4-methyl-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxylate (PubChem CID 3695158) has the molecular formula C13H13NO2S2 and a molecular weight of 279.39 g/mol. Its IUPAC name is ethyl 4-methyl-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxylate
PubChem CID3695158
Molecular FormulaC13H13NO2S2
Molecular Weight279.39 g/mol
Exact Mass279.04
IUPAC Nameethyl 4-methyl-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(=S)n(-c2ccccc2)c1C
InChIInChI=1S/C13H13NO2S2/c1-3-16-12(15)11-9(2)14(13(17)18-11)10-7-5-4-6-8-10/h4-8H,3H2,1-2H3
InChIKeyYNFUUULESNFPMM-UHFFFAOYSA-N
XLogP3.75
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.39
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-methyl-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 4-methyl-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxylate (CID 3695158) is ethyl 4-methyl-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 4-methyl-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 4-methyl-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(=S)n(-c2ccccc2)c1C.
What is the InChIKey of ethyl 4-methyl-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxylate?
The InChIKey is YNFUUULESNFPMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO2S2/c1-3-16-12(15)11-9(2)14(13(17)18-11)10-7-5-4-6-8-10/h4-8H,3H2,1-2H3.
What are the key properties of ethyl 4-methyl-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxylate?
ethyl 4-methyl-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxylate has a molecular weight of 279.39 g/mol, XLogP of 3.75, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 3695158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).