17547-79-4
(4-OXO-2,3,4,5-TETRAHYDRO-1,5-BENZOTHIAZEPIN-3-YL)ACETIC ACID
Name(4-OXO-2,3,4,5-TETRAHYDRO-1,5-BENZOTHIAZEPIN-3-YL)ACETIC ACID
1Identification
【Name】
(4-OXO-2,3,4,5-TETRAHYDRO-1,5-BENZOTHIAZEPIN-3-YL)ACETIC ACID
【CAS】
【MDL】
MFCD01416244
【English Synonyms】
【Formula】
C11 H11 N O3 S
【MolWeight】
237.278
【Inchi】
InChI=1S/C11H11NO3S/c13-10(14)5-7-6-16-9-4-2-1-3-8(9)12-11(7)15/h1-4,7H,5-6H2,(H,12,15)(H,13,14)
【InChIKey】
InChIKey=VCSCQLDBPVHQPW-UHFFFAOYSA-N
【SMILES】
c1ccc2c(c1)NC(=O)C(CS2)CC(=O)O
【MOL File】
(4-OXO-2,3,4,5-TETRA….mol
2Chemical and Physical Properties
【Computed Properties】
H bond donor:2
H bond acceptor:4
XLogP3:1.0
Bulk/Fine:FB
3Material Safety Data Sheet(MSDS)
4CML File
(4-OXO-2,3,4,5-TETRAHYDRO-1,5-BENZOTHIAZEPIN-3-YL)ACETIC ACID.cml