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Chemical ID: 6164644
Chemical ID:
6164644
Name [?]:
5-[(4-benzyloxy-3-ethoxy-phenyl)methylene]-2-(2-chlorophenyl)imino-thiazolidin-4-one
SMILES [?]:
CCOc1cc(ccc1OCc2ccccc2)C=C3C(=O)NC(=Nc4ccccc4Cl)S3
InChi [?]:
InChI=1/C25H21ClN2O3S/c1-2-30-22-14-18(12-13-21(22)31-16-17-8-4-3-5-9-17)15-23-24(29)28-25(32-23)27-20-11-7-6-10-19(20)26/h3-15H,2,16H2,1H3,(H,27,28,29)
InChi Info:
AuxInfo=1/1/N:1,2,15,14,16,28,27,13,17,29,26,7,8,5,18,11,12,6,30,25,9,4,19,20,23,31,24,22,21,3,10,32/E:(4,5)(8,9)/rA:32nCCOCCCCCCOCCCCCCCCCCONCNCCCCCCClS/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s11;s12;d13;s14;d15;d12s16;s6;w18;s19;d20;s20;s22;w23;s24;s25;d26;s27;d28;d25s29;s30;s19s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H21ClN2O3S |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.1019 |
Area: | 710.244 |
Solvation: | -5.65419 |
Coulombic: | -45.7273 |
Bond Count [?]
All: | 35 |
Single: | 23 |
Double: | 12 |
Rotors: | 7 |
Chiral: | 2 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 464.965 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 5.41 |
LogP (Chemaxon): | 6.48 |
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.
Chemical Mix | Source | External ID | Descriptor | Value |
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