ethyl 3-(4-methoxyphenyl)-4-methyl-2-sulfanylidene-1,3-thiazole-5-carboxylate

C14H15NO3S2 — CID 741661

IUPACethyl 3-(4-methoxyphenyl)-4-methyl-2-sulfanylidene-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(=S)n(-c2ccc(OC)cc2)c1C
InChIInChI=1S/C14H15NO3S2/c1-4-18-13(16)12-9(2)15(14(19)20-12)10-5-7-11(17-3)8-6-10/h5-8H,4H2,1-3H3
InChIKeyRUJUULTZARKLRB-UHFFFAOYSA-N
MW309.41 g/mol
LogP3.76
Rot. Bonds4

About ethyl 3-(4-methoxyphenyl)-4-methyl-2-sulfanylidene-1,3-thiazole-5-carboxylate

ethyl 3-(4-methoxyphenyl)-4-methyl-2-sulfanylidene-1,3-thiazole-5-carboxylate (PubChem CID 741661) has the molecular formula C14H15NO3S2 and a molecular weight of 309.41 g/mol. Its IUPAC name is ethyl 3-(4-methoxyphenyl)-4-methyl-2-sulfanylidene-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-methoxyphenyl)-4-methyl-2-sulfanylidene-1,3-thiazole-5-carboxylate
PubChem CID741661
Molecular FormulaC14H15NO3S2
Molecular Weight309.41 g/mol
Exact Mass309.05
IUPAC Nameethyl 3-(4-methoxyphenyl)-4-methyl-2-sulfanylidene-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(=S)n(-c2ccc(OC)cc2)c1C
InChIInChI=1S/C14H15NO3S2/c1-4-18-13(16)12-9(2)15(14(19)20-12)10-5-7-11(17-3)8-6-10/h5-8H,4H2,1-3H3
InChIKeyRUJUULTZARKLRB-UHFFFAOYSA-N
XLogP3.76
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-amino-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazole-5-carboxylate
CID 705131
ethyl 1-(4-methoxyphenyl)-2,5-dimethyl-4-phenylpyrrole-3-carboxylate
CID 102185323
ethyl 1-(4-methoxyphenyl)-5-methyltriazole-4-carboxylate
CID 43836208
ethyl 5-(dimethylcarbamoyl)-3,4-dihydroxy-1-(4-methoxyphenyl)pyrrole-2-carboxylate
CID 71576576
ethyl 3-phenyl-4-(phenyliminomethylideneamino)-2-sulfanylidene-1,3-thiazole-5-carboxylate
CID 135005037
ethyl 4-methoxybenzoate;hydrochloride
CID 143432301
ethyl 3-(4-methoxyphenyl)-5-methyl-2-phenylimidazole-4-carboxylate
CID 132502510
ethyl 5-(diethylcarbamoyl)-3,4-dihydroxy-1-(4-methoxyphenyl)pyrrole-2-carboxylate
CID 71599545
[4-amino-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]-pyrrolidin-1-ylmethanone
CID 22589815
ethyl 1-(4-ethoxycarbonylphenyl)-5-methoxyindole-2-carboxylate
CID 15881356
diethyl 2-(4-methoxyphenyl)-1,3-thiazole-4,5-dicarboxylate
CID 149293605
2-(4-chlorophenyl)-4-ethoxycarbonyl-1-(4-methoxyphenyl)-5-methylpyrrole-3-carboxylic acid
CID 23650324

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-methoxyphenyl)-4-methyl-2-sulfanylidene-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 3-(4-methoxyphenyl)-4-methyl-2-sulfanylidene-1,3-thiazole-5-carboxylate (CID 741661) is ethyl 3-(4-methoxyphenyl)-4-methyl-2-sulfanylidene-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 3-(4-methoxyphenyl)-4-methyl-2-sulfanylidene-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 3-(4-methoxyphenyl)-4-methyl-2-sulfanylidene-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(=S)n(-c2ccc(OC)cc2)c1C.
What is the InChIKey of ethyl 3-(4-methoxyphenyl)-4-methyl-2-sulfanylidene-1,3-thiazole-5-carboxylate?
The InChIKey is RUJUULTZARKLRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3S2/c1-4-18-13(16)12-9(2)15(14(19)20-12)10-5-7-11(17-3)8-6-10/h5-8H,4H2,1-3H3.
What are the key properties of ethyl 3-(4-methoxyphenyl)-4-methyl-2-sulfanylidene-1,3-thiazole-5-carboxylate?
ethyl 3-(4-methoxyphenyl)-4-methyl-2-sulfanylidene-1,3-thiazole-5-carboxylate has a molecular weight of 309.41 g/mol, XLogP of 3.76, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-methoxyphenyl)-4-methyl-2-sulfanylidene-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 741661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).