ethyl 4-amino-3-(prop-2-en-1-yl)-2-sulfanylidene-2,3-dihydro-1,3-thiazole-5-carboxylate

• ChemBase ID: 254128
• Molecular Formular: C9H12N2O2S2
• Molecular Mass: 244.33378
• Monoisotopic Mass: 244.03401963
• SMILES: c1(c(n(c(=S)s1)CC=C)N)C(=O)OCC
• Canonical SMILES: C=CCn1c(=S)sc(c1N)C(=O)OCC
• InChI: InChI=1S/C9H12N2O2S2/c1-3-5-11-7(10)6(15-9(11)14)8(12)13-4-2/h3H,1,4-5,10H2,2H3
• InChIKey: FVAURYNWNASSIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-amino-3-(prop-2-en-1-yl)-2-sulfanylidene-2,3-dihydro-1,3-thiazole-5-carboxylate
• IUPAC Traditional name: ethyl 4-amino-3-(prop-2-en-1-yl)-2-sulfanylidene-1,3-thiazole-5-carboxylate
• Synonyms: ethyl 3-allyl-4-amino-2-thioxo-2,3-dihydro-1,3-thiazole-5-carboxylate

Database IDs

• CAS Number: 111698-89-6
• MDL Number: MFCD01072107
• PubChem SID: 164310038
• PubChem CID: 698228

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.149928
• LogD (pH = 7.4): 2.1499717
• Log P: 2.1499724
• Molar Refractivity: 76.6474 cm^3
• Polarizability: 25.685759 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118 - 120°C
• Hydrophobicity(logP): 2.937

Product Information

• Purity: 95%