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

C14H16N2O4S2 — CID 630991

IUPACethyl 4-amino-3-(2,5-dimethoxyphenyl)-2-sulfanylidene-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(=S)n(-c2cc(OC)ccc2OC)c1N
InChIInChI=1S/C14H16N2O4S2/c1-4-20-13(17)11-12(15)16(14(21)22-11)9-7-8(18-2)5-6-10(9)19-3/h5-7H,4,15H2,1-3H3
InChIKeyRSSXEJBXRZYZMO-UHFFFAOYSA-N
MW340.43 g/mol
LogP3.04
Rot. Bonds5

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

ethyl 4-amino-3-(2,5-dimethoxyphenyl)-2-sulfanylidene-1,3-thiazole-5-carboxylate (PubChem CID 630991) has the molecular formula C14H16N2O4S2 and a molecular weight of 340.43 g/mol. Its IUPAC name is ethyl 4-amino-3-(2,5-dimethoxyphenyl)-2-sulfanylidene-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-3-(2,5-dimethoxyphenyl)-2-sulfanylidene-1,3-thiazole-5-carboxylate
PubChem CID630991
Molecular FormulaC14H16N2O4S2
Molecular Weight340.43 g/mol
Exact Mass340.06
IUPAC Nameethyl 4-amino-3-(2,5-dimethoxyphenyl)-2-sulfanylidene-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(=S)n(-c2cc(OC)ccc2OC)c1N
InChIInChI=1S/C14H16N2O4S2/c1-4-20-13(17)11-12(15)16(14(21)22-11)9-7-8(18-2)5-6-10(9)19-3/h5-7H,4,15H2,1-3H3
InChIKeyRSSXEJBXRZYZMO-UHFFFAOYSA-N
XLogP3.04
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.43
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 ethyl 4-amino-3-(2,5-dimethoxyphenyl)-2-sulfanylidene-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 4-amino-3-(2,5-dimethoxyphenyl)-2-sulfanylidene-1,3-thiazole-5-carboxylate (CID 630991) is ethyl 4-amino-3-(2,5-dimethoxyphenyl)-2-sulfanylidene-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 4-amino-3-(2,5-dimethoxyphenyl)-2-sulfanylidene-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 4-amino-3-(2,5-dimethoxyphenyl)-2-sulfanylidene-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(=S)n(-c2cc(OC)ccc2OC)c1N.
What is the InChIKey of ethyl 4-amino-3-(2,5-dimethoxyphenyl)-2-sulfanylidene-1,3-thiazole-5-carboxylate?
The InChIKey is RSSXEJBXRZYZMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4S2/c1-4-20-13(17)11-12(15)16(14(21)22-11)9-7-8(18-2)5-6-10(9)19-3/h5-7H,4,15H2,1-3H3.
What are the key properties of ethyl 4-amino-3-(2,5-dimethoxyphenyl)-2-sulfanylidene-1,3-thiazole-5-carboxylate?
ethyl 4-amino-3-(2,5-dimethoxyphenyl)-2-sulfanylidene-1,3-thiazole-5-carboxylate has a molecular weight of 340.43 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-3-(2,5-dimethoxyphenyl)-2-sulfanylidene-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 630991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).