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102199-53-1 | 2-Pentenedioic acid, 2-[2-[[(phenylmethoxy)carbonyl]amino]-4-thiazolyl]-
CAS No: 102199-53-1 Catalog No: AG0006VA MDL No:
Product Description
Catalog Number:
AG0006VA
Chemical Name:
2-Pentenedioic acid, 2-[2-[[(phenylmethoxy)carbonyl]amino]-4-thiazolyl]-
CAS Number:
102199-53-1
Molecular Formula:
C16H14N2O6S
Molecular Weight:
362.3572
IUPAC Name:
2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]pent-2-enedioic acid
InChI:
InChI=1S/C16H14N2O6S/c19-13(20)7-6-11(14(21)22)12-9-25-15(17-12)18-16(23)24-8-10-4-2-1-3-5-10/h1-6,9H,7-8H2,(H,19,20)(H,21,22)(H,17,18,23)
InChI Key:
KCJOTWMQVWNZSP-UHFFFAOYSA-N
SMILES:
O=C(Nc1scc(n1)C(=CCC(=O)O)C(=O)O)OCc1ccccc1
Properties
Complexity:
533
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
362.057g/mol
Formal Charge:
0
Heavy Atom Count:
25
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
362.356g/mol
Monoisotopic Mass:
362.057g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
154A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
1.8
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