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Chemical ID: 6468559
Chemical ID:
6468559
Name [?]:
5-(benzo[1,3]dioxol-5-ylmethylene)-3-cyclohexyl-2-(4-ethoxyphenyl)imino-thiazolidin-4-one
SMILES [?]:
CCOc1ccc(cc1)N=C2N(C(=O)C(=Cc3ccc4c(c3)OCO4)S2)C5CCCCC5
InChi [?]:
InChI=1/C25H26N2O4S/c1-2-29-20-11-9-18(10-12-20)26-25-27(19-6-4-3-5-7-19)24(28)23(32-25)15-17-8-13-21-22(14-17)31-16-30-21/h8-15,19H,2-7,16H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,30,29,31,28,32,18,6,8,5,9,19,22,16,24,17,7,27,4,20,21,15,13,11,10,12,14,3,25,23,26/E:(4,5)(6,7)(9,10)(11,12)/rA:32nCCOCCCCCCNCNCOCCCCCCCCOCOSCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;w10;s11;s12;d13;s13;w15;s16;s17;d18;s19;d20;d17s21;s21;s23;s20s24;s11s15;s12;s27;s28;s29;s30;s27s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H26N2O4S |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.2952 |
Area: | 629.081 |
Solvation: | -4.43179 |
Coulombic: | -49.1698 |
Bond Count [?]
All: | 36 |
Single: | 27 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 2 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 450.551 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 5.16 |
LogP (Chemaxon): | 5.96 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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