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

C14H15NO2S2 — CID 950488

IUPACethyl 3-benzyl-4-methyl-2-sulfanylidene-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(=S)n(Cc2ccccc2)c1C
InChIInChI=1S/C14H15NO2S2/c1-3-17-13(16)12-10(2)15(14(18)19-12)9-11-7-5-4-6-8-11/h4-8H,3,9H2,1-2H3
InChIKeyHDJWQALKIJESLW-UHFFFAOYSA-N
MW293.41 g/mol
LogP3.81
Rot. Bonds4

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

ethyl 3-benzyl-4-methyl-2-sulfanylidene-1,3-thiazole-5-carboxylate (PubChem CID 950488) has the molecular formula C14H15NO2S2 and a molecular weight of 293.41 g/mol. Its IUPAC name is ethyl 3-benzyl-4-methyl-2-sulfanylidene-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-benzyl-4-methyl-2-sulfanylidene-1,3-thiazole-5-carboxylate
PubChem CID950488
Molecular FormulaC14H15NO2S2
Molecular Weight293.41 g/mol
Exact Mass293.05
IUPAC Nameethyl 3-benzyl-4-methyl-2-sulfanylidene-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(=S)n(Cc2ccccc2)c1C
InChIInChI=1S/C14H15NO2S2/c1-3-17-13(16)12-10(2)15(14(18)19-12)9-11-7-5-4-6-8-11/h4-8H,3,9H2,1-2H3
InChIKeyHDJWQALKIJESLW-UHFFFAOYSA-N
XLogP3.81
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 4-amino-2,3-dihydro-3-(phenylmethyl)-2-thioxo-5-thiazolecarboxylate
CID 563874
1-(3-Benzyl-4-methyl-2-sulfanylidene-1,3-thiazol-5-yl)ethanone
CID 949980
Methyl 3-benzyl-4-methyl-2-sulfanylidene-1,3-thiazole-5-carboxylate
CID 950418
(5-oxo-2H-furan-3-yl)methyl N-benzyl-N-methylcarbamodithioate
CID 54584688
ethyl (E)-3-phenyl-3-pyrrolidin-1-ylprop-2-enoate
CID 11107610
Ethyl 2,3-dihydro-2-oxo-4-phenyl-5-thiazolecarboxylate
CID 13041815
methyl 2-oxo-4-phenyl-3H-1,3-thiazole-5-carboxylate
CID 15642029
Ethyl 3-benzyl-4-methyl-2-oxo-1,3-thiazole-5-carboxylate
CID 54258087
4-(4-Fluoro-phenyl)-2-oxo-2,3-dihydro-thiazole-5-carboxylic acid ethyl ester
CID 7174188
Ethyl [2,3-dihydro-2-oxo-3-benzyl-4-trifluoromethylthiazol-5-yl]-carboxylate
CID 53945212
Ethyl 3-phenyl-5,6-dihydroimidazo[2,1-b]thiazole-2-carboxylate hydrobromide
CID 6603040
Ethyl 3-[(4-chlorophenyl)methyl]-2,3-dihydro-4-methyl-2-thioxothiazol-5-carboxylate
CID 46179935

Frequently Asked Questions

What is the IUPAC name of ethyl 3-benzyl-4-methyl-2-sulfanylidene-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 3-benzyl-4-methyl-2-sulfanylidene-1,3-thiazole-5-carboxylate (CID 950488) is ethyl 3-benzyl-4-methyl-2-sulfanylidene-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 3-benzyl-4-methyl-2-sulfanylidene-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 3-benzyl-4-methyl-2-sulfanylidene-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(=S)n(Cc2ccccc2)c1C.
What is the InChIKey of ethyl 3-benzyl-4-methyl-2-sulfanylidene-1,3-thiazole-5-carboxylate?
The InChIKey is HDJWQALKIJESLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO2S2/c1-3-17-13(16)12-10(2)15(14(18)19-12)9-11-7-5-4-6-8-11/h4-8H,3,9H2,1-2H3.
What are the key properties of ethyl 3-benzyl-4-methyl-2-sulfanylidene-1,3-thiazole-5-carboxylate?
ethyl 3-benzyl-4-methyl-2-sulfanylidene-1,3-thiazole-5-carboxylate has a molecular weight of 293.41 g/mol, XLogP of 3.81, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-benzyl-4-methyl-2-sulfanylidene-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 950488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).