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13093-87-3 | Imidazo[5,1-b]thiazole-3,7-dicarboxylic acid, 2,3,7,7a-tetrahydro-2,2-dimethyl-5-(phenylmethyl)-
CAS No: 13093-87-3 Catalog No: AG000V4E MDL No:
Product Description
Catalog Number:
AG000V4E
Chemical Name:
Imidazo[5,1-b]thiazole-3,7-dicarboxylic acid, 2,3,7,7a-tetrahydro-2,2-dimethyl-5-(phenylmethyl)-
CAS Number:
13093-87-3
Molecular Formula:
C16H18N2O4S
Molecular Weight:
334.3901
IUPAC Name:
5-benzyl-2,2-dimethyl-7,7a-dihydro-3H-imidazo[5,1-b][1,3]thiazole-3,7-dicarboxylic acid
InChI:
InChI=1S/C16H18N2O4S/c1-16(2)12(15(21)22)18-10(8-9-6-4-3-5-7-9)17-11(14(19)20)13(18)23-16/h3-7,11-13H,8H2,1-2H3,(H,19,20)(H,21,22)
InChI Key:
PSPRNQOVLYLHSA-UHFFFAOYSA-N
SMILES:
OC(=O)C1N=C(N2C1SC(C2C(=O)O)(C)C)Cc1ccccc1
NSC Number:
76064
Properties
Complexity:
542
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
334.099g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
334.39g/mol
Monoisotopic Mass:
334.099g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
116A^2
Undefined Atom Stereocenter Count:
3
Undefined Bond Stereocenter Count:
0
XLogP3:
1.6
Literature
| Title | Journal |
|---|---|
| Microsphere-based protease assays and screening application for lethal factor and factor Xa. | Cytometry. Part A : the journal of the International Society for Analytical Cytology 20060501 |
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