N-[(2E)-4-chloro-5-formyl-3-(prop-2-en-1-yl)-2,3-dihydro-1,3-thiazol-2-ylidene]thiophene-2-sulfonamide

• ChemBase ID: 233457
• Molecular Formular: C11H9ClN2O3S3
• Molecular Mass: 348.84876
• Monoisotopic Mass: 347.94638284
• SMILES: c\1(=N/S(=O)(=O)c2sccc2)/n(c(c(s1)C=O)Cl)CC=C
• Canonical SMILES: C=CCn1/c(=N\S(=O)(=O)c2cccs2)/sc(c1Cl)C=O
• InChI: InChI=1S/C11H9ClN2O3S3/c1-2-5-14-10(12)8(7-15)19-11(14)13-20(16,17)9-4-3-6-18-9/h2-4,6-7H,1,5H2/b13-11+
• InChIKey: COURAVQVMMYNRY-ACCUITESSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2E)-4-chloro-5-formyl-3-(prop-2-en-1-yl)-2,3-dihydro-1,3-thiazol-2-ylidene]thiophene-2-sulfonamide
• IUPAC Traditional name: N-[(2E)-4-chloro-5-formyl-3-(prop-2-en-1-yl)-1,3-thiazol-2-ylidene]thiophene-2-sulfonamide
• Synonyms: N-[(2E)-3-allyl-4-chloro-5-formyl-1,3-thiazol-2(3H)-ylidene]thiophene-2-sulfonamide

Database IDs

• MDL Number: MFCD06655014
• PubChem SID: 164289367
• PubChem CID: 5678572

CALCULATED PROPERTIES

• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.790531
• LogD (pH = 7.4): 2.7905312
• Log P: 2.7905312
• Molar Refractivity: 91.9643 cm^3
• Polarizability: 31.87107 Å^3

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.747

Product Information

• Purity: 95%