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Chemical ID: 4544690
Chemical ID:
4544690
Name [?]:
5-[(1-ethylindol-3-yl)methylene]-2-(4-methoxyphenyl)imino-thiazolidin-4-one
SMILES [?]:
CCn1cc(c2c1cccc2)C=C3C(=O)NC(=Nc4ccc(cc4)OC)S3
InChi [?]:
InChI=1/C21H19N3O2S/c1-3-24-13-14(17-6-4-5-7-18(17)24)12-19-20(25)23-21(27-19)22-15-8-10-16(26-2)11-9-15/h4-13H,3H2,1-2H3,(H,22,23,25)
InChi Info:
AuxInfo=1/1/N:1,26,2,10,9,11,8,20,24,21,23,12,4,5,19,22,6,7,13,14,17,18,16,3,15,25,27/E:(8,9)(10,11)/rA:27nCCNCCCCCCCCCCCONCNCCCCCCOCS/rB:s1;s2;s3;d4;s5;s3s6;d7;s8;d9;d6s10;s5;w12;s13;d14;s14;s16;w17;s18;s19;d20;s21;d22;d19s23;s22;s25;s13s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H19N3O2S |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.0323 |
Area: | 594.301 |
Solvation: | -3.82524 |
Coulombic: | -41.5129 |
Bond Count [?]
All: | 30 |
Single: | 20 |
Double: | 10 |
Rotors: | 4 |
Chiral: | 2 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 377.461 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 3.8 |
LogP (Chemaxon): | 5.09 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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