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Home > Imidazoles > 861206-97-5
861206-97-5 | methyl (2E)-4-{[(4E)-4-[(2H-1,3-benzodioxol-5-yl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-2-yl]sulfanyl}but-2-enoate
CAS No: 861206-97-5 Catalog No: AG00IO54 MDL No:MFCD04124740
Product Description
Catalog Number:
AG00IO54
Chemical Name:
methyl (2E)-4-{[(4E)-4-[(2H-1,3-benzodioxol-5-yl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-2-yl]sulfanyl}but-2-enoate
CAS Number:
861206-97-5
Molecular Formula:
C16H14N2O5S
Molecular Weight:
346.3578
MDL Number:
MFCD04124740
IUPAC Name:
methyl 4-[[4-(1,3-benzodioxol-5-ylmethylidene)-5-oxo-1H-imidazol-2-yl]sulfanyl]but-2-enoate
InChI:
InChI=1S/C16H14N2O5S/c1-21-14(19)3-2-6-24-16-17-11(15(20)18-16)7-10-4-5-12-13(8-10)23-9-22-12/h2-5,7-8H,6,9H2,1H3,(H,17,18,20)
InChI Key:
HASYWLPOBIQERN-UHFFFAOYSA-N
SMILES:
COC(=O)/C=C/CSC1=N/C(=C/c2ccc3c(c2)OCO3)/C(=O)N1
Properties
Complexity:
601
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
346.062g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
346.357g/mol
Monoisotopic Mass:
346.062g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
112A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
2
XLogP3:
2.2
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