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294197-48-1 | 2-[(1Z)-{[2-(1,3-benzothiazol-2-ylsulfanyl)acetamido]imino}methyl]benzoic acid
CAS No: 294197-48-1 Catalog No: AG00VVTE MDL No:MFCD02066870
Product Description
Catalog Number:
AG00VVTE
Chemical Name:
2-[(1Z)-{[2-(1,3-benzothiazol-2-ylsulfanyl)acetamido]imino}methyl]benzoic acid
CAS Number:
294197-48-1
Molecular Formula:
C17H13N3O3S2
Molecular Weight:
371.4334
MDL Number:
MFCD02066870
IUPAC Name:
2-[(Z)-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]benzoic acid
InChI:
InChI=1S/C17H13N3O3S2/c21-15(10-24-17-19-13-7-3-4-8-14(13)25-17)20-18-9-11-5-1-2-6-12(11)16(22)23/h1-9H,10H2,(H,20,21)(H,22,23)/b18-9-
InChI Key:
JHJSSQFJTFBLCX-NVMNQCDNSA-N
SMILES:
O=C(CSc1nc2c(s1)cccc2)N/N=C\c1ccccc1C(=O)O
Properties
Complexity:
517
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
1
Exact Mass:
371.04g/mol
Formal Charge:
0
Heavy Atom Count:
25
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
371.429g/mol
Monoisotopic Mass:
371.04g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
145A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.7
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