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478078-12-5 | N-[4-({3-ethyl-4-oxo-2-[(4H-1,2,4-triazol-4-yl)imino]-1,3-thiazolidin-5-ylidene}methyl)phenyl]acetamide
CAS No: 478078-12-5 Catalog No: AG00IYST MDL No:MFCD02570991
Product Description
Catalog Number:
AG00IYST
Chemical Name:
N-[4-({3-ethyl-4-oxo-2-[(4H-1,2,4-triazol-4-yl)imino]-1,3-thiazolidin-5-ylidene}methyl)phenyl]acetamide
CAS Number:
478078-12-5
Molecular Formula:
C16H16N6O2S
Molecular Weight:
356.4022
MDL Number:
MFCD02570991
IUPAC Name:
N-[4-[[3-ethyl-4-oxo-2-(1,2,4-triazol-4-ylimino)-1,3-thiazolidin-5-ylidene]methyl]phenyl]acetamide
InChI:
InChI=1S/C16H16N6O2S/c1-3-22-15(24)14(25-16(22)20-21-9-17-18-10-21)8-12-4-6-13(7-5-12)19-11(2)23/h4-10H,3H2,1-2H3,(H,19,23)
InChI Key:
MDVUXDKWTXTFDS-UHFFFAOYSA-N
SMILES:
CCN1C(=Nn2cnnc2)SC(=Cc2ccc(cc2)NC(=O)C)C1=O
Properties
Complexity:
579
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
356.106g/mol
Formal Charge:
0
Heavy Atom Count:
25
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
356.404g/mol
Monoisotopic Mass:
356.106g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
118A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
2
XLogP3:
1.7
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