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385402-31-3 | 4-(4-Methyl-benzothiazol-2-ylcarbamoyl)-butyric acid
CAS No: 385402-31-3 Catalog No: AG00JLWD MDL No:
Product Description
Catalog Number:
AG00JLWD
Chemical Name:
4-(4-Methyl-benzothiazol-2-ylcarbamoyl)-butyric acid
CAS Number:
385402-31-3
Molecular Formula:
C13H14N2O3S
Molecular Weight:
278.3269
IUPAC Name:
5-[(4-methyl-1,3-benzothiazol-2-yl)amino]-5-oxopentanoic acid
InChI:
InChI=1S/C13H14N2O3S/c1-8-4-2-5-9-12(8)15-13(19-9)14-10(16)6-3-7-11(17)18/h2,4-5H,3,6-7H2,1H3,(H,17,18)(H,14,15,16)
InChI Key:
SZQZTRVNRCYWIF-UHFFFAOYSA-N
SMILES:
O=C(Nc1sc2c(n1)c(C)ccc2)CCCC(=O)O
Properties
Complexity:
351
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
278.073g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
278.326g/mol
Monoisotopic Mass:
278.073g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
108A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2
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