Basic information
- CAS
532404-74-3- Standard SMILES
O=C(C=Cc1ccco1)NC(=S)Nc1cc(C(=O)O)ccc1Cl- InChIKey
RYZLRYMWZFTPFT-UHFFFAOYSA-N- Molecular formula
- C15H11ClN2O4S
- Average molar mass
- 350.8 g/mol
- Monoisotopic mass
- 350.0128057
Names & identifiers
- Preferred name
- 4-Chloro-3-[3-(furan-2-yl)prop-2-enoylcarbamothioylamino]benzoic acid
- IUPAC
- 4-chloro-3-[3-(furan-2-yl)prop-2-enoylcarbamothioylamino]benzoic acid
- English name
- 4-CHLORO-3-[[[[3-(2-FURANYL)-1-OXO-2-PROPENYL]AMINO]THIOXOMETHYL]AMINO]-BENZOIC ACID
- Molecular formula
- C15H11ClN2O4S
- Molecular weight
- 350.78
Names & synonyms
532404-74-34-chloro-3-[3-(furan-2-yl)prop-2-enoylcarbamothioylamino]benzoic acidDTXSID60358377DB-3056934-Chloro-3-({[3-(furan-2-yl)prop-2-enoyl]carbamothioyl}amino)benzoic acid4-Chloro-3-[[[[3-(2-furanyl)-1-oxo-2-propenyl ]amino]thioxomethyl ]amino]-benzoic acid4-chloro-3-({[(2E)-3-(furan-2-yl)prop-2-enoyl]carbamothioyl}amino)benzoic acid4-CHLORO-3-[[[[3-(2-FURANYL)-1-OXO-2-PROPENYL]AMINO]THIOXOMETHYL]AMINO]-BENZOIC ACIDBENZOIC ACID, 4-CHLORO-3-[[[[3-(2-FURANYL)-1-OXO-2-PROPENYL]AMINO]THIOXOMETHYL]AMINO]-Benzoic acid, 4-chloro-3-[[[[3-(2-furanyl)-1-oxo-2-propen-1-yl]amino]thioxomethyl]amino]-
Database identifiers
- CAS
532404-74-3- PubChem CID
- 890953
- DTXSID
DTXSID60358377
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 124 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 500
Physicochemical properties
- Density
- 1.532 · 1.532±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 3.826 · 3.826±0.10(predicted)
Chemistry & industry
Suppliers1 total
VITAS-BB—
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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