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130970-57-9 | 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 3-methyl-8-oxo-7-[[(2-oxo-3(2H)-benzoxazolyl)acetyl]amino]-, (6R-trans)- (9CI)
CAS No: 130970-57-9 Catalog No: AG000V6X MDL No:
Product Description
Catalog Number:
AG000V6X
Chemical Name:
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 3-methyl-8-oxo-7-[[(2-oxo-3(2H)-benzoxazolyl)acetyl]amino]-, (6R-trans)- (9CI)
CAS Number:
130970-57-9
Molecular Formula:
C17H15N3O6S
Molecular Weight:
389.3825
IUPAC Name:
(6R,7R)-3-methyl-8-oxo-7-[[2-(2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
InChI:
InChI=1S/C17H15N3O6S/c1-8-7-27-15-12(14(22)20(15)13(8)16(23)24)18-11(21)6-19-9-4-2-3-5-10(9)26-17(19)25/h2-5,12,15H,6-7H2,1H3,(H,18,21)(H,23,24)/t12-,15-/m1/s1
InChI Key:
RRJMJOCOTPUQTQ-IUODEOHRSA-N
SMILES:
O=C(Cn1c(=O)oc2c1cccc2)N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)C
Properties
Complexity:
753
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
389.068g/mol
Formal Charge:
0
Heavy Atom Count:
27
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
389.382g/mol
Monoisotopic Mass:
389.068g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
142A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.4
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