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

C13H14N2O3S2 — CID 705131

IUPACethyl 4-amino-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(=S)n(-c2ccc(OC)cc2)c1N
InChIInChI=1S/C13H14N2O3S2/c1-3-18-12(16)10-11(14)15(13(19)20-10)8-4-6-9(17-2)7-5-8/h4-7H,3,14H2,1-2H3
InChIKeyZDHSODVAAWIGSA-UHFFFAOYSA-N
MW310.40 g/mol
LogP3.04
Rot. Bonds4

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

ethyl 4-amino-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazole-5-carboxylate (PubChem CID 705131) has the molecular formula C13H14N2O3S2 and a molecular weight of 310.40 g/mol. Its IUPAC name is ethyl 4-amino-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazole-5-carboxylate
PubChem CID705131
Molecular FormulaC13H14N2O3S2
Molecular Weight310.40 g/mol
Exact Mass310.04
IUPAC Nameethyl 4-amino-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(=S)n(-c2ccc(OC)cc2)c1N
InChIInChI=1S/C13H14N2O3S2/c1-3-18-12(16)10-11(14)15(13(19)20-10)8-4-6-9(17-2)7-5-8/h4-7H,3,14H2,1-2H3
InChIKeyZDHSODVAAWIGSA-UHFFFAOYSA-N
XLogP3.04
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-(4-methoxyphenyl)-4-methyl-2-sulfanylidene-1,3-thiazole-5-carboxylate
CID 741661
[4-amino-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]-pyrrolidin-1-ylmethanone
CID 22589815
ethyl 4-amino-3-(2,5-difluorophenyl)-2-sulfanylidene-1,3-thiazole-5-carboxylate
CID 3239616
ethyl 4-[4-amino-5-(2-phenylethylcarbamoyl)-2-sulfanylidene-1,3-thiazol-3-yl]benzoate
CID 3312116
ethyl 5-amino-1-(4-methoxyphenyl)-3-methylpyrazole-4-carboxylate
CID 135372866
ethyl 3-(4-methoxyphenyl)-5-methyl-2-phenylimidazole-4-carboxylate
CID 132502510
ethyl 5-amino-4-chloro-1-(4-methoxyphenyl)pyrazole-3-carboxylate
CID 112707174
ethyl 5-acetylimino-4-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxylate
CID 698440
ethyl 1-(4-methoxyphenyl)-5-methyltriazole-4-carboxylate
CID 43836208
diethyl 2-(4-methoxyphenyl)-1,3-thiazole-4,5-dicarboxylate
CID 149293605
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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 4-amino-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazole-5-carboxylate (CID 705131) is ethyl 4-amino-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 4-amino-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 4-amino-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(=S)n(-c2ccc(OC)cc2)c1N.
What is the InChIKey of ethyl 4-amino-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazole-5-carboxylate?
The InChIKey is ZDHSODVAAWIGSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3S2/c1-3-18-12(16)10-11(14)15(13(19)20-10)8-4-6-9(17-2)7-5-8/h4-7H,3,14H2,1-2H3.
What are the key properties of ethyl 4-amino-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazole-5-carboxylate?
ethyl 4-amino-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazole-5-carboxylate has a molecular weight of 310.40 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 705131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).