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Chemical ID: 7389597
Chemical ID:
7389597
Name [?]:
2-(3-allyl-5-benzylidene-4-oxo-thiazolidin-2-ylidene)-2-(p-tolylsulfonyl)acetonitrile
SMILES [?]:
Cc1ccc(cc1)S(=O)(=O)C(=c2n(c(=O)c(=Cc3ccccc3)s2)CC=C)C#N
InChi [?]:
InChI=1/C22H18N2O3S2/c1-3-13-24-21(25)19(14-17-7-5-4-6-8-17)28-22(24)20(15-23)29(26,27)18-11-9-16(2)10-12-18/h3-12,14H,1,13H2,2H3
InChi Info:
AuxInfo=1/0/N:27,1,26,21,20,22,19,23,3,7,4,6,25,17,28,2,18,5,16,11,14,12,29,13,15,9,10,24,8/E:(5,6)(7,8)(9,10)(11,12)(26,27)/CRV:29.6/rA:29nCCCCCCCSOOCCNCOCCCCCCCCSCCCCN/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;d8;s8;w11;s12;s13;d14;s14;w16;s17;s18;d19;s20;d21;d18s22;s12s16;s13;s25;d26;s11;t28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H18N2O3S2 |
All Atoms: | 47 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.2727 |
Area: | 607.104 |
Solvation: | -2.90493 |
Coulombic: | -29.4663 |
Bond Count [?]
All: | 31 |
Single: | 18 |
Double: | 12 |
Rotors: | 5 |
Chiral: | 2 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 422.522 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 3.82 |
LogP (Chemaxon): | 5.1 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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