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307342-94-5 | 4-[(E)-(3-OXO-5,6-DIHYDROIMIDAZO[2,1-B][1,3]THIAZOL-2(3H)-YLIDENE)METHYL]+
CAS No: 307342-94-5 Catalog No: AG01AQ2U MDL No:MFCD01932424
Product Description
Catalog Number:
AG01AQ2U
Chemical Name:
4-[(E)-(3-OXO-5,6-DIHYDROIMIDAZO[2,1-B][1,3]THIAZOL-2(3H)-YLIDENE)METHYL]+
CAS Number:
307342-94-5
Molecular Formula:
C13H10N2O3S
Molecular Weight:
274.2951
MDL Number:
MFCD01932424
IUPAC Name:
4-[(E)-(3-oxo-5,6-dihydroimidazo[2,1-b][1,3]thiazol-2-ylidene)methyl]benzoic acid
InChI:
InChI=1S/C13H10N2O3S/c16-11-10(19-13-14-5-6-15(11)13)7-8-1-3-9(4-2-8)12(17)18/h1-4,7H,5-6H2,(H,17,18)/b10-7+
InChI Key:
KABYJTOTRSDYPC-JXMROGBWSA-N
SMILES:
OC(=O)c1ccc(cc1)C=c1sc2=NCCn2c1=O
Properties
Complexity:
478
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
1
Exact Mass:
274.041g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
274.294g/mol
Monoisotopic Mass:
274.041g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
95.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.6
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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