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Chemical ID: 5557256
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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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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