Chemical ID: 5843304

CCOc1cc(cc(c1OCC)Br)C=C2C(=O)NC(=Nc3ccccc3)S2
Chemical ID:
5843304
Name [?]:
5-[(3-bromo-4,5-diethoxy-phenyl)methylene]-2-phenylimino-thiazolidin-4-one
SMILES [?]:
CCOc1cc(cc(c1OCC)Br)C=C2C(=O)NC(=Nc3ccccc3)S2
InChi [?]:
InChI=1/C20H19BrN2O3S/c1-3-25-16-11-13(10-15(21)18(16)26-4-2)12-17-19(24)23-20(27-17)22-14-8-6-5-7-9-14/h5-12H,3-4H2,1-2H3,(H,22,23,24)
InChi Info:
AuxInfo=1/1/N:1,12,2,11,24,23,25,22,26,7,5,14,6,21,8,4,15,9,16,19,13,20,18,17,3,10,27/E:(6,7)(8,9)/rA:27nCCOCCCCCCOCCBrCCCONCNCCCCCCS/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s11;s8;s6;w14;s15;d16;s16;s18;w19;s20;s21;d22;s23;d24;d21s25;s15s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H19BrN2O3S
All Atoms:27
Heavy Atoms:27
Chiral Atoms:0
ZAP Information [?]
Total:10.812
Area:616.452
Solvation:-4.59931
Coulombic:-44.158
Bond Count [?]
All:29
Single:20
Double:9
Rotors:6
Chiral:2
Rigid Segments:5
Chemical Properties
Molecular Weight:447.347
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:4.3
LogP (Chemaxon):5.32

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Descriptor Annotations

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