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S49076

CAT: 0127-BUP03688-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP03688-02Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1265965-22-7
Purity
=90%
Smiles
O=C1CSC(=O)N1Cc1ccc2NC(=O)\C(=C/c3cc(CN4CCOCC4)c[nH]3)c2c1

Chemical Information

S-49076
CAS Number1265965-22-7
PubChem CID49870909
IUPAC Name3-[[(3Z)-3-[[4-(morpholin-4-ylmethyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]methyl]-1,3-thiazolidine-2,4-dione
Molecular FormulaC22H22N4O4S
Molecular Weight438.5
XLogP1
Topological Polar Surface Area120
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Heavy Atom Count31
Formal Charge0
Complexity769
SMILES
C1COCCN1CC2=CNC(=C2)/C=C\3/C4=C(C=CC(=C4)CN5C(=O)CSC5=O)NC3=O
InChI
InChI=1S/C22H22N4O4S/c27-20-13-31-22(29)26(20)12-14-1-2-19-17(8-14)18(21(28)24-19)9-16-7-15(10-23-16)11-25-3-5-30-6-4-25/h1-2,7-10,23H,3-6,11-13H2,(H,24,28)/b18-9-
InChIKey
AREYWCZYVPSHGS-NVMNQCDNSA-N
Chemical Structure
2D Structure
2D structure of S-49076
CAS: 1265965-22-7
CID: 49870909
Formula: C22H22N4O4S
MW: 438.5
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight438.5
XLogP31
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Exact Mass438.13617637
Monoisotopic Mass438.13617637
Topological Polar Surface Area120 Ų
Heavy Atom Count31
Formal Charge0
Complexity769
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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T3274-01S49076
A21407-50S49076 50mg
A21407-5S49076 5mg
A21407-25S49076 25mg
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M11116-01S49076 hydrochloride
A21407-10S49076 10mg

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