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121996-26-7 | 1H-Imidazole, 2-(2-chloro-6,11-dihydrodibenzo[b,e]thiepin-11-yl)-4,5-dihydro-, (2Z)-2-butenedioate (1:1)
CAS No: 121996-26-7 Catalog No: AG0016IW MDL No:
Product Description
Catalog Number:
AG0016IW
Chemical Name:
1H-Imidazole, 2-(2-chloro-6,11-dihydrodibenzo[b,e]thiepin-11-yl)-4,5-dihydro-, (2Z)-2-butenedioate (1:1)
CAS Number:
121996-26-7
Molecular Formula:
C21H19ClN2O4S
Molecular Weight:
430.9046
IUPAC Name:
but-2-enedioic acid;2-(2-chloro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-4,5-dihydro-1H-imidazole
InChI:
InChI=1S/C17H15ClN2S.C4H4O4/c18-12-5-6-15-14(9-12)16(17-19-7-8-20-17)13-4-2-1-3-11(13)10-21-15;5-3(6)1-2-4(7)8/h1-6,9,16H,7-8,10H2,(H,19,20);1-2H,(H,5,6)(H,7,8)
InChI Key:
VZQZWRBTMUUSPV-UHFFFAOYSA-N
SMILES:
Clc1ccc2c(c1)C(C1=NCCN1)c1ccccc1CS2.OC(=O)/C=C\C(=O)O
Properties
Complexity:
533
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
430.075g/mol
Formal Charge:
0
Heavy Atom Count:
29
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
430.903g/mol
Monoisotopic Mass:
430.075g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
124A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
1
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