methyl 3-benzyl-4-methyl-2-sulfanylidene-1,3-thiazole-5-carboxylate

C13H13NO2S2 — CID 950418

IUPACmethyl 3-benzyl-4-methyl-2-sulfanylidene-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(=S)n(Cc2ccccc2)c1C
InChIInChI=1S/C13H13NO2S2/c1-9-11(12(15)16-2)18-13(17)14(9)8-10-6-4-3-5-7-10/h3-7H,8H2,1-2H3
InChIKeyHCCFNURPXOGVMO-UHFFFAOYSA-N
MW279.39 g/mol
LogP3.42
Rot. Bonds3

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

methyl 3-benzyl-4-methyl-2-sulfanylidene-1,3-thiazole-5-carboxylate (PubChem CID 950418) has the molecular formula C13H13NO2S2 and a molecular weight of 279.39 g/mol. Its IUPAC name is methyl 3-benzyl-4-methyl-2-sulfanylidene-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-benzyl-4-methyl-2-sulfanylidene-1,3-thiazole-5-carboxylate
PubChem CID950418
Molecular FormulaC13H13NO2S2
Molecular Weight279.39 g/mol
Exact Mass279.04
IUPAC Namemethyl 3-benzyl-4-methyl-2-sulfanylidene-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(=S)n(Cc2ccccc2)c1C
InChIInChI=1S/C13H13NO2S2/c1-9-11(12(15)16-2)18-13(17)14(9)8-10-6-4-3-5-7-10/h3-7H,8H2,1-2H3
InChIKeyHCCFNURPXOGVMO-UHFFFAOYSA-N
XLogP3.42
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 ≤ 53.42
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 methyl 3-benzyl-4-methyl-2-sulfanylidene-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 3-benzyl-4-methyl-2-sulfanylidene-1,3-thiazole-5-carboxylate (CID 950418) is methyl 3-benzyl-4-methyl-2-sulfanylidene-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 3-benzyl-4-methyl-2-sulfanylidene-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 3-benzyl-4-methyl-2-sulfanylidene-1,3-thiazole-5-carboxylate is COC(=O)c1sc(=S)n(Cc2ccccc2)c1C.
What is the InChIKey of methyl 3-benzyl-4-methyl-2-sulfanylidene-1,3-thiazole-5-carboxylate?
The InChIKey is HCCFNURPXOGVMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO2S2/c1-9-11(12(15)16-2)18-13(17)14(9)8-10-6-4-3-5-7-10/h3-7H,8H2,1-2H3.
What are the key properties of methyl 3-benzyl-4-methyl-2-sulfanylidene-1,3-thiazole-5-carboxylate?
methyl 3-benzyl-4-methyl-2-sulfanylidene-1,3-thiazole-5-carboxylate has a molecular weight of 279.39 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-benzyl-4-methyl-2-sulfanylidene-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 950418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).