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540773-86-2 | 2-{[2-oxo-2-(10H-phenothiazin-10-yl)ethyl]sulfanyl}benzoic acid
CAS No: 540773-86-2 Catalog No: AG019GHU MDL No:MFCD02753003
Product Description
Catalog Number:
AG019GHU
Chemical Name:
2-{[2-oxo-2-(10H-phenothiazin-10-yl)ethyl]sulfanyl}benzoic acid
CAS Number:
540773-86-2
Molecular Formula:
C21H15NO3S2
Molecular Weight:
393.4787
MDL Number:
MFCD02753003
IUPAC Name:
2-(2-oxo-2-phenothiazin-10-ylethyl)sulfanylbenzoic acid
InChI:
InChI=1S/C21H15NO3S2/c23-20(13-26-17-10-4-1-7-14(17)21(24)25)22-15-8-2-5-11-18(15)27-19-12-6-3-9-16(19)22/h1-12H,13H2,(H,24,25)
InChI Key:
WLLYJAYQYUTTET-UHFFFAOYSA-N
SMILES:
OC(=O)c1ccccc1SCC(=O)N1c2ccccc2Sc2c1cccc2
Properties
Complexity:
536
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
393.049g/mol
Formal Charge:
0
Heavy Atom Count:
27
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
393.475g/mol
Monoisotopic Mass:
393.049g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
108A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.8
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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