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6978-73-0 | ETHYL 4-[3-(3,4-DIMETHOXYPHENYL)PROP-2-ENOYLTHIOCARBAMOYLAMINO]BENZOATE
CAS No: 6978-73-0 Catalog No: AG005HZY MDL No:
Product Description
Catalog Number:
AG005HZY
Chemical Name:
ETHYL 4-[3-(3,4-DIMETHOXYPHENYL)PROP-2-ENOYLTHIOCARBAMOYLAMINO]BENZOATE
CAS Number:
6978-73-0
Molecular Formula:
C21H22N2O5S
Molecular Weight:
414.4748
IUPAC Name:
ethyl 4-[3-(3,4-dimethoxyphenyl)prop-2-enoylcarbamothioylamino]benzoate
InChI:
InChI=1S/C21H22N2O5S/c1-4-28-20(25)15-7-9-16(10-8-15)22-21(29)23-19(24)12-6-14-5-11-17(26-2)18(13-14)27-3/h5-13H,4H2,1-3H3,(H2,22,23,24,29)
InChI Key:
NFCDAIDONUIIIW-UHFFFAOYSA-N
SMILES:
CCOC(=O)c1ccc(cc1)NC(=S)NC(=O)C=Cc1ccc(c(c1)OC)OC
Properties
Complexity:
590
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
414.125g/mol
Formal Charge:
0
Heavy Atom Count:
29
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
414.476g/mol
Monoisotopic Mass:
414.125g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
118A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
4.1
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