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Chemical ID: 6332357
Chemical ID:
6332357
Name [?]:
1-benzyl-3-[3-(m-tolyl)-4-oxo-2-thioxo-thiazolidin-5-ylidene]-indolin-2-one
SMILES [?]:
Cc1cccc(c1)N2C(=O)C(=C3c4ccccc4N(C3=O)Cc5ccccc5)SC2=S
InChi [?]:
InChI=1/C25H18N2O2S2/c1-16-8-7-11-18(14-16)27-24(29)22(31-25(27)30)21-19-12-5-6-13-20(19)26(23(21)28)15-17-9-3-2-4-10-17/h2-14H,15H2,1H3
InChi Info:
AuxInfo=1/0/N:1,26,25,27,15,16,4,3,24,28,5,14,17,7,22,2,23,6,13,18,12,11,20,9,30,19,8,21,10,31,29/E:(3,4)(9,10)/rA:31nCCCCCCCNCOCCCCCCCCNCOCCCCCCCSCS/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;d9;s9;w11;s12;s13;d14;s15;d16;d13s17;s18;s12s19;d20;s19;s22;s23;d24;s25;d26;d23s27;s11;s8s29;d30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H18N2O2S2 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.4298 |
Area: | 634.342 |
Solvation: | -2.42874 |
Coulombic: | -38.0597 |
Bond Count [?]
All: | 35 |
Single: | 22 |
Double: | 13 |
Rotors: | 3 |
Chiral: | 1 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 442.555 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 4.55 |
LogP (Chemaxon): | 5.38 |
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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