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Home > Imidazoles > 1164520-68-6
1164520-68-6 | methyl (2E)-4-{[(4E)-5-oxo-4-{[4-(1H-1,2,4-triazol-1-yl)phenyl]methylidene}-4,5-dihydro-1H-imidazol-2-yl]sulfanyl}but-2-enoate
CAS No: 1164520-68-6 Catalog No: AG00IPZZ MDL No:MFCD05975014
Product Description
Catalog Number:
AG00IPZZ
Chemical Name:
methyl (2E)-4-{[(4E)-5-oxo-4-{[4-(1H-1,2,4-triazol-1-yl)phenyl]methylidene}-4,5-dihydro-1H-imidazol-2-yl]sulfanyl}but-2-enoate
CAS Number:
1164520-68-6
Molecular Formula:
C17H15N5O3S
Molecular Weight:
369.3977
MDL Number:
MFCD05975014
IUPAC Name:
methyl 4-[[5-oxo-4-[[4-(1,2,4-triazol-1-yl)phenyl]methylidene]-1H-imidazol-2-yl]sulfanyl]but-2-enoate
InChI:
InChI=1S/C17H15N5O3S/c1-25-15(23)3-2-8-26-17-20-14(16(24)21-17)9-12-4-6-13(7-5-12)22-11-18-10-19-22/h2-7,9-11H,8H2,1H3,(H,20,21,24)
InChI Key:
GTIHJSDCSFRDLJ-UHFFFAOYSA-N
SMILES:
COC(=O)/C=C/CSC1=N/C(=C/c2ccc(cc2)n2cncn2)/C(=O)N1
Properties
Complexity:
626
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
369.09g/mol
Formal Charge:
0
Heavy Atom Count:
26
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
369.399g/mol
Monoisotopic Mass:
369.09g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
124A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
2
XLogP3:
2.2
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