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Chemical ID: 5299389
Chemical ID:
5299389
Name [?]:
2-(3,4-dimethylphenyl)imino-5-[(1-methylindol-3-yl)methylene]thiazolidin-4-one
SMILES [?]:
Cc1ccc(cc1C)N=C2NC(=O)C(=Cc3cn(c4c3cccc4)C)S2
InChi [?]:
InChI=1/C21H19N3OS/c1-13-8-9-16(10-14(13)2)22-21-23-20(25)19(26-21)11-15-12-24(3)18-7-5-4-6-17(15)18/h4-12H,1-3H3,(H,22,23,25)
InChi Info:
AuxInfo=1/1/N:1,8,25,22,23,21,24,3,4,6,15,17,2,7,16,5,20,19,14,12,10,9,11,18,13,26/rA:26nCCCCCCCCNCNCOCCCCNCCCCCCCS/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;w9;s10;s11;d12;s12;w14;s15;d16;s17;s18;s16s19;d20;s21;d22;d19s23;s18;s10s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H19N3OS |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.7914 |
Area: | 571.273 |
Solvation: | -2.49039 |
Coulombic: | -34.9088 |
Bond Count [?]
All: | 29 |
Single: | 19 |
Double: | 10 |
Rotors: | 2 |
Chiral: | 2 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 361.461 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.34 |
LogP (Chemaxon): | 5.93 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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