ethyl 5-amino-2-phenyl-3-sulfanylidene-1,2-thiazole-4-carboxylate

C12H12N2O2S2 — CID 2346917

IUPACethyl 5-amino-2-phenyl-3-sulfanylidene-1,2-thiazole-4-carboxylate
SMILESCCOC(=O)c1c(N)sn(-c2ccccc2)c1=S
InChIInChI=1S/C12H12N2O2S2/c1-2-16-12(15)9-10(13)18-14(11(9)17)8-6-4-3-5-7-8/h3-7H,2,13H2,1H3
InChIKeyVOCCWGKPJJSHJG-UHFFFAOYSA-N
MW280.37 g/mol
LogP3.03
Rot. Bonds3

About ethyl 5-amino-2-phenyl-3-sulfanylidene-1,2-thiazole-4-carboxylate

ethyl 5-amino-2-phenyl-3-sulfanylidene-1,2-thiazole-4-carboxylate (PubChem CID 2346917) has the molecular formula C12H12N2O2S2 and a molecular weight of 280.37 g/mol. Its IUPAC name is ethyl 5-amino-2-phenyl-3-sulfanylidene-1,2-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-2-phenyl-3-sulfanylidene-1,2-thiazole-4-carboxylate
PubChem CID2346917
Molecular FormulaC12H12N2O2S2
Molecular Weight280.37 g/mol
Exact Mass280.03
IUPAC Nameethyl 5-amino-2-phenyl-3-sulfanylidene-1,2-thiazole-4-carboxylate
SMILESCCOC(=O)c1c(N)sn(-c2ccccc2)c1=S
InChIInChI=1S/C12H12N2O2S2/c1-2-16-12(15)9-10(13)18-14(11(9)17)8-6-4-3-5-7-8/h3-7H,2,13H2,1H3
InChIKeyVOCCWGKPJJSHJG-UHFFFAOYSA-N
XLogP3.03
TPSA57.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 5-amino-2-phenyl-3-sulfanylidene-1,2-thiazole-4-carboxylate?
The IUPAC name of ethyl 5-amino-2-phenyl-3-sulfanylidene-1,2-thiazole-4-carboxylate (CID 2346917) is ethyl 5-amino-2-phenyl-3-sulfanylidene-1,2-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 5-amino-2-phenyl-3-sulfanylidene-1,2-thiazole-4-carboxylate?
The canonical SMILES for ethyl 5-amino-2-phenyl-3-sulfanylidene-1,2-thiazole-4-carboxylate is CCOC(=O)c1c(N)sn(-c2ccccc2)c1=S.
What is the InChIKey of ethyl 5-amino-2-phenyl-3-sulfanylidene-1,2-thiazole-4-carboxylate?
The InChIKey is VOCCWGKPJJSHJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2S2/c1-2-16-12(15)9-10(13)18-14(11(9)17)8-6-4-3-5-7-8/h3-7H,2,13H2,1H3.
What are the key properties of ethyl 5-amino-2-phenyl-3-sulfanylidene-1,2-thiazole-4-carboxylate?
ethyl 5-amino-2-phenyl-3-sulfanylidene-1,2-thiazole-4-carboxylate has a molecular weight of 280.37 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-2-phenyl-3-sulfanylidene-1,2-thiazole-4-carboxylate is sourced from PubChem (CID 2346917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).