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Chemical ID: 4315070
Chemical ID:
4315070
Name [?]:
3-[3-(2,3-dimethylphenyl)-4-oxo-2-thioxo-thiazolidin-5-ylidene]-1-methyl-indolin-2-one
SMILES [?]:
Cc1cccc(c1C)N2C(=O)C(=C3c4ccccc4N(C3=O)C)SC2=S
InChi [?]:
InChI=1/C20H16N2O2S2/c1-11-7-6-10-14(12(11)2)22-19(24)17(26-20(22)25)16-13-8-4-5-9-15(13)21(3)18(16)23/h4-10H,1-3H3
InChi Info:
AuxInfo=1/0/N:1,8,23,16,17,4,3,15,18,5,2,7,14,6,19,13,12,21,10,25,20,9,22,11,26,24/rA:26nCCCCCCCCNCOCCCCCCCCNCOCSCS/rB:s1;s2;d3;s4;d5;d2s6;s7;s6;s9;d10;s10;w12;s13;s14;d15;s16;d17;d14s18;s19;s13s20;d21;s20;s12;s9s24;d25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H16N2O2S2 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.596 |
Area: | 549.773 |
Solvation: | -2.14831 |
Coulombic: | -35.9395 |
Bond Count [?]
All: | 29 |
Single: | 19 |
Double: | 10 |
Rotors: | 1 |
Chiral: | 1 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 380.485 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 3.06 |
LogP (Chemaxon): | 4.07 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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