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Chemical ID: 4649138
Chemical ID:
4649138
Name [?]:
5-(benzo[1,3]dioxol-5-ylmethylene)-3-cyclohexyl-2-phenylimino-thiazolidin-4-one
SMILES [?]:
c1ccc(cc1)N=C2N(C(=O)C(=Cc3ccc4c(c3)OCO4)S2)C5CCCCC5
InChi [?]:
InChI=1/C23H22N2O3S/c26-22-21(14-16-11-12-19-20(13-16)28-15-27-19)29-23(24-17-7-3-1-4-8-17)25(22)18-9-5-2-6-10-18/h1,3-4,7-8,11-14,18H,2,5-6,9-10,15H2
InChi Info:
AuxInfo=1/0/N:1,27,2,6,26,28,3,5,25,29,15,16,19,13,21,14,4,24,17,18,12,10,8,7,9,11,22,20,23/E:(3,4)(5,6)(7,8)(9,10)/rA:29nCCCCCCNCNCOCCCCCCCCOCOSCCCCCC/rB:s1;d2;s3;d4;d1s5;s4;w7;s8;s9;d10;s10;w12;s13;s14;d15;s16;d17;d14s18;s18;s20;s17s21;s8s12;s9;s24;s25;s26;s27;s24s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H22N2O3S |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.9254 |
Area: | 564.167 |
Solvation: | -3.17882 |
Coulombic: | -42.9637 |
Bond Count [?]
All: | 33 |
Single: | 24 |
Double: | 9 |
Rotors: | 3 |
Chiral: | 2 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 406.498 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 4.82 |
LogP (Chemaxon): | 5.87 |
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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