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854035-92-0 | 4-{2-[4-oxo-2-(pyrrolidin-1-yl)-4,5-dihydro-1,3-thiazol-5-yl]acetamido}benzoic acid
CAS No: 854035-92-0 Catalog No: AG019K0Q MDL No:MFCD06655183
Product Description
Catalog Number:
AG019K0Q
Chemical Name:
4-{2-[4-oxo-2-(pyrrolidin-1-yl)-4,5-dihydro-1,3-thiazol-5-yl]acetamido}benzoic acid
CAS Number:
854035-92-0
Molecular Formula:
C16H17N3O4S
Molecular Weight:
347.3889
MDL Number:
MFCD06655183
IUPAC Name:
4-[[2-(4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl)acetyl]amino]benzoic acid
InChI:
InChI=1S/C16H17N3O4S/c20-13(17-11-5-3-10(4-6-11)15(22)23)9-12-14(21)18-16(24-12)19-7-1-2-8-19/h3-6,12H,1-2,7-9H2,(H,17,20)(H,22,23)
InChI Key:
VMBCOSBUPKWBJQ-UHFFFAOYSA-N
SMILES:
O=C(Nc1ccc(cc1)C(=O)O)CC1SC(=NC1=O)N1CCCC1
Properties
Complexity:
552
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
347.094g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
347.389g/mol
Monoisotopic Mass:
347.094g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
124A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
1.2
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