Chemical ID: 5560537

CCOc1c(cc(cc1Br)C=C2C(=O)NC(=Nc3ccccc3C)S2)OC
Chemical ID:
5560537
Name [?]:
5-[(3-bromo-4-ethoxy-5-methoxy-phenyl)methylene]-2-(o-tolylimino)thiazolidin-4-one
SMILES [?]:
CCOc1c(cc(cc1Br)C=C2C(=O)NC(=Nc3ccccc3C)S2)OC
InChi [?]:
InChI=1/C20H19BrN2O3S/c1-4-26-18-14(21)9-13(10-16(18)25-3)11-17-19(24)23-20(27-17)22-15-8-6-5-7-12(15)2/h5-11H,4H2,1-3H3,(H,22,23,24)
InChi Info:
AuxInfo=1/1/N:1,24,27,2,21,20,22,19,8,6,11,23,7,9,18,5,12,4,13,16,10,17,15,14,26,3,25/rA:27nCCOCCCCCCBrCCCONCNCCCCCCCSOC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s7;w11;s12;d13;s13;s15;w16;s17;s18;d19;s20;d21;d18s22;s23;s12s16;s5;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H19BrN2O3S
All Atoms:27
Heavy Atoms:27
Chiral Atoms:0
ZAP Information [?]
Total:10.5103
Area:608.028
Solvation:-4.69039
Coulombic:-43.8637
Bond Count [?]
All:29
Single:20
Double:9
Rotors:5
Chiral:2
Rigid Segments:5
Chemical Properties
Molecular Weight:447.347
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:4.1
LogP (Chemaxon):5.45

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Descriptor Annotations

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