Chemical ID: 4649138

c1ccc(cc1)N=C2N(C(=O)C(=Cc3ccc4c(c3)OCO4)S2)C5CCCCC5
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

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