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Chemical ID: 6121262
Chemical ID:
6121262
Name [?]:
N-[5-[(1-isopropylindol-3-yl)methylene]-4-oxo-2-thioxo-thiazolidin-3-yl]benzamide
SMILES [?]:
CC(C)n1cc(c2c1cccc2)C=C3C(=O)N(C(=S)S3)NC(=O)c4ccccc4
InChi [?]:
InChI=1/C22H19N3O2S2/c1-14(2)24-13-16(17-10-6-7-11-18(17)24)12-19-21(27)25(22(28)29-19)23-20(26)15-8-4-3-5-9-15/h3-14H,1-2H3,(H,23,26)
InChi Info:
AuxInfo=1/1/N:1,3,27,26,28,11,10,25,29,12,9,13,5,2,24,6,7,8,14,22,15,18,21,4,17,23,16,19,20/E:(1,2)(4,5)(8,9)/rA:29nCCCNCCCCCCCCCCCONCSSNCOCCCCCC/rB:s1;s2;s2;s4;d5;s6;s4s7;d8;s9;d10;d7s11;s6;w13;s14;d15;s15;s17;d18;s14s18;s17;s21;d22;s22;s24;d25;s26;d27;d24s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H19N3O2S2 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.4788 |
Area: | 628.263 |
Solvation: | -3.2278 |
Coulombic: | -41.9531 |
Bond Count [?]
All: | 32 |
Single: | 21 |
Double: | 11 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 421.537 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 4.86 |
LogP (Chemaxon): | 5.31 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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