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

C12H11NO2S3 — CID 14290018

IUPACmethyl 4-methylsulfanyl-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(=S)n(-c2ccccc2)c1SC
InChIInChI=1S/C12H11NO2S3/c1-15-11(14)9-10(17-2)13(12(16)18-9)8-6-4-3-5-7-8/h3-7H,1-2H3
InChIKeyWBYBKINBMKBRBP-UHFFFAOYSA-N
MW297.43 g/mol
LogP3.78
Rot. Bonds3

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

methyl 4-methylsulfanyl-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxylate (PubChem CID 14290018) has the molecular formula C12H11NO2S3 and a molecular weight of 297.43 g/mol. Its IUPAC name is methyl 4-methylsulfanyl-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-methylsulfanyl-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxylate
PubChem CID14290018
Molecular FormulaC12H11NO2S3
Molecular Weight297.43 g/mol
Exact Mass297.00
IUPAC Namemethyl 4-methylsulfanyl-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(=S)n(-c2ccccc2)c1SC
InChIInChI=1S/C12H11NO2S3/c1-15-11(14)9-10(17-2)13(12(16)18-9)8-6-4-3-5-7-8/h3-7H,1-2H3
InChIKeyWBYBKINBMKBRBP-UHFFFAOYSA-N
XLogP3.78
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.43
LogP ≤ 53.78
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 methyl 4-methylsulfanyl-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 4-methylsulfanyl-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxylate (CID 14290018) is methyl 4-methylsulfanyl-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 4-methylsulfanyl-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 4-methylsulfanyl-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxylate is COC(=O)c1sc(=S)n(-c2ccccc2)c1SC.
What is the InChIKey of methyl 4-methylsulfanyl-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxylate?
The InChIKey is WBYBKINBMKBRBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO2S3/c1-15-11(14)9-10(17-2)13(12(16)18-9)8-6-4-3-5-7-8/h3-7H,1-2H3.
What are the key properties of methyl 4-methylsulfanyl-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxylate?
methyl 4-methylsulfanyl-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxylate has a molecular weight of 297.43 g/mol, XLogP of 3.78, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methylsulfanyl-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 14290018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).