Chemical ID: 4544690

CCn1cc(c2c1cccc2)C=C3C(=O)NC(=Nc4ccc(cc4)OC)S3
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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