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

C12H12N2O2S2 — CID 735938

IUPACethyl 4-amino-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(=S)n(-c2ccccc2)c1N
InChIInChI=1S/C12H12N2O2S2/c1-2-16-11(15)9-10(13)14(12(17)18-9)8-6-4-3-5-7-8/h3-7H,2,13H2,1H3
InChIKeyBBGRRZHUVITJLE-UHFFFAOYSA-N
MW280.37 g/mol
LogP3.03
Rot. Bonds3

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

ethyl 4-amino-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxylate (PubChem CID 735938) has the molecular formula C12H12N2O2S2 and a molecular weight of 280.37 g/mol. Its IUPAC name is ethyl 4-amino-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxylate
PubChem CID735938
Molecular FormulaC12H12N2O2S2
Molecular Weight280.37 g/mol
Exact Mass280.03
IUPAC Nameethyl 4-amino-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(=S)n(-c2ccccc2)c1N
InChIInChI=1S/C12H12N2O2S2/c1-2-16-11(15)9-10(13)14(12(17)18-9)8-6-4-3-5-7-8/h3-7H,2,13H2,1H3
InChIKeyBBGRRZHUVITJLE-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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Related Compounds

Methyl 4-amino-2,3-dihydro-3-phenyl-2-thioxo-5-thiazolecarboxylate
CID 866382
Methyl 4-amino-3-(2,5-difluorophenyl)-2-sulfanylidene-1,3-thiazole-5-carboxylate
CID 3242071
Ethyl 4-amino-3-(3,4-difluorophenyl)-2-sulfanylidene-1,3-thiazole-5-carboxylate
CID 3240779
Ethyl 4-(acetylamino)-3-phenyl-2-thioxo-2,3-dihydro-1,3-thiazole-5-carboxylate
CID 2813732
Ethyl 4-amino-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazole-5-carboxylate
CID 4439635
Ethyl 5-amino-2-phenyl-3-sulfanylidene-2,3-dihydro-1,2-thiazole-4-carboxylate
CID 2346917
Ethyl 3-(4-methylphenyl)-4-(methylsulfanyl)-2-thioxo-2,3-dihydro-1,3-thiazole-5-carboxylate
CID 1488613
Ethyl 4-(diacetylamino)-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxylate
CID 3100036
Methyl 4-amino-3-(3-chlorophenyl)-2-sulfanylidene-1,3-thiazole-5-carboxylate
CID 3241166
ethyl 2-[(7-oxo-3-phenyl-2-sulfanylidene-4H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetate
CID 135468395
Ethyl 4-methyl-3-phenyl-2-thioxo-2,3-dihydro-1,3-thiazole-5-carboxylate
CID 3695158
Diethyl 2-mercapto-1-phenyl-4,5-imidazoledicarboxylate
CID 3978955

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 4-amino-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxylate (CID 735938) is ethyl 4-amino-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 4-amino-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 4-amino-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(=S)n(-c2ccccc2)c1N.
What is the InChIKey of ethyl 4-amino-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxylate?
The InChIKey is BBGRRZHUVITJLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2S2/c1-2-16-11(15)9-10(13)14(12(17)18-9)8-6-4-3-5-7-8/h3-7H,2,13H2,1H3.
What are the key properties of ethyl 4-amino-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxylate?
ethyl 4-amino-3-phenyl-2-sulfanylidene-1,3-thiazole-5-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 4-amino-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 735938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).