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Home > Imidazoles > 178979-38-9
178979-38-9 | 1H-Imidazole-2-methanol, 4-(1-methylethyl)-5-[(3-nitrophenyl)thio]-1-(2-propenyl)-, carbamate (ester) (9CI)
CAS No: 178979-38-9 Catalog No: AG0026JO MDL No:
Product Description
Catalog Number:
AG0026JO
Chemical Name:
1H-Imidazole-2-methanol, 4-(1-methylethyl)-5-[(3-nitrophenyl)thio]-1-(2-propenyl)-, carbamate (ester) (9CI)
CAS Number:
178979-38-9
Molecular Formula:
C17H20N4O4S
Molecular Weight:
376.4301
IUPAC Name:
[5-(3-nitrophenyl)sulfanyl-4-propan-2-yl-1-prop-2-enylimidazol-2-yl]methyl carbamate
InChI:
InChI=1S/C17H20N4O4S/c1-4-8-20-14(10-25-17(18)22)19-15(11(2)3)16(20)26-13-7-5-6-12(9-13)21(23)24/h4-7,9,11H,1,8,10H2,2-3H3,(H2,18,22)
InChI Key:
OHMZISYZPMAOGU-UHFFFAOYSA-N
SMILES:
C=CCn1c(COC(=O)N)nc(c1Sc1cccc(c1)[N+](=O)[O-])C(C)C
Properties
Complexity:
514
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
376.121g/mol
Formal Charge:
0
Heavy Atom Count:
26
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
376.431g/mol
Monoisotopic Mass:
376.121g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
141A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.3
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