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Chemical ID: 6163648
Chemical ID:
6163648
Name [?]:
3-cyclohexyl-5-[(6-methylbenzo[1,3]dioxol-5-yl)methylene]-2-phenylimino-thiazolidin-4-one
SMILES [?]:
Cc1cc2c(cc1C=C3C(=O)N(C(=Nc4ccccc4)S3)C5CCCCC5)OCO2
InChi [?]:
InChI=1/C24H24N2O3S/c1-16-12-20-21(29-15-28-20)13-17(16)14-22-23(27)26(19-10-6-3-7-11-19)24(30-22)25-18-8-4-2-5-9-18/h2,4-5,8-9,12-14,19H,3,6-7,10-11,15H2,1H3
InChi Info:
AuxInfo=1/0/N:1,18,25,17,19,24,26,16,20,23,27,3,6,8,29,2,7,15,22,4,5,9,10,13,14,12,11,30,28,21/E:(4,5)(6,7)(8,9)(10,11)/rA:30nCCCCCCCCCCONCNCCCCCCSCCCCCCOCO/rB:s1;s2;d3;s4;d5;d2s6;s7;w8;s9;d10;s10;s12;w13;s14;s15;d16;s17;d18;d15s19;s9s13;s12;s22;s23;s24;s25;s22s26;s5;s28;s4s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H24N2O3S |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.3052 |
Area: | 582.436 |
Solvation: | -3.25567 |
Coulombic: | -42.7467 |
Bond Count [?]
All: | 34 |
Single: | 25 |
Double: | 9 |
Rotors: | 3 |
Chiral: | 2 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 420.525 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 5.26 |
LogP (Chemaxon): | 6.33 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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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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