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123530-67-6 | 2-Propenoic acid, 3-(2-benzothiazolyl)-, (2E)-
CAS No: 123530-67-6 Catalog No: AG000KQ3 MDL No:MFCD00498593
Product Description
Catalog Number:
AG000KQ3
Chemical Name:
2-Propenoic acid, 3-(2-benzothiazolyl)-, (2E)-
CAS Number:
123530-67-6
Molecular Formula:
C10H7NO2S
Molecular Weight:
205.2331
MDL Number:
MFCD00498593
IUPAC Name:
(E)-3-(1,3-benzothiazol-2-yl)prop-2-enoic acid
InChI:
InChI=1S/C10H7NO2S/c12-10(13)6-5-9-11-7-3-1-2-4-8(7)14-9/h1-6H,(H,12,13)/b6-5+
InChI Key:
LLWKVCNWFMPGGM-AATRIKPKSA-N
SMILES:
OC(=O)/C=C/c1nc2c(s1)cccc2
Properties
Complexity:
255
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
1
Exact Mass:
205.02g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
205.231g/mol
Monoisotopic Mass:
205.02g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
78.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.6
Literature
| Title | Journal |
|---|---|
| Synthesis and SAR studies of 1,4-benzoxazine MenB inhibitors: novel antibacterial agents against Mycobacterium tuberculosis. | Bioorganic & medicinal chemistry letters 20101101 |
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