Chemical ID: 5557256

CCOc1c(cc(cc1I)C=C2C(=O)NC(=Nc3cc(cc(c3)C)C)S2)OC
Chemical ID:
5557256
Name [?]:
2-(3,5-dimethylphenyl)imino-5-[(4-ethoxy-3-iodo-5-methoxy-phenyl)methylene]thiazolidin-4-one
SMILES [?]:
CCOc1c(cc(cc1I)C=C2C(=O)NC(=Nc3cc(cc(c3)C)C)S2)OC
InChi [?]:
InChI=1/C21H21IN2O3S/c1-5-27-19-16(22)9-14(10-17(19)26-4)11-18-20(25)24-21(28-18)23-15-7-12(2)6-13(3)8-15/h6-11H,5H2,1-4H3,(H,23,24,25)
InChi Info:
AuxInfo=1/1/N:1,24,25,28,2,21,23,19,8,6,11,22,20,7,18,9,5,12,4,13,16,10,17,15,14,27,3,26/E:(2,3)(7,8)(12,13)/rA:28nCCOCCCCCCICCCONCNCCCCCCCCSOC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s7;w11;s12;d13;s13;s15;w16;s17;s18;d19;s20;d21;d18s22;s22;s20;s12s16;s5;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H21IN2O3S
All Atoms:28
Heavy Atoms:28
Chiral Atoms:0
ZAP Information [?]
Total:11.4722
Area:644.799
Solvation:-4.6478
Coulombic:-43.4481
Bond Count [?]
All:30
Single:21
Double:9
Rotors:5
Chiral:2
Rigid Segments:5
Chemical Properties
Molecular Weight:508.374
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:5.02
LogP (Chemaxon):6.11

Name Annotations

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Descriptor Annotations

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