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Chemical ID: 5529065
Chemical ID:
5529065
Name [?]:
5-[(4-butoxy-3-methoxy-phenyl)methylene]-3-(p-tolyl)-2-(p-tolylimino)thiazolidin-4-one
SMILES [?]:
CCCCOc1ccc(cc1OC)C=C2C(=O)N(C(=Nc3ccc(cc3)C)S2)c4ccc(cc4)C
InChi [?]:
InChI=1/C29H30N2O3S/c1-5-6-17-34-25-16-11-22(18-26(25)33-4)19-27-28(32)31(24-14-9-21(3)10-15-24)29(35-27)30-23-12-7-20(2)8-13-23/h7-16,18-19H,5-6,17H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,27,35,13,2,3,23,25,31,33,8,22,26,30,34,7,4,10,14,24,32,9,21,29,6,11,15,16,19,20,18,17,12,5,28/E:(7,8)(9,10)(12,13)(14,15)/rA:35nCCCCOCCCCCCOCCCCONCNCCCCCCCSCCCCCCC/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s11;s12;s9;w14;s15;d16;s16;s18;w19;s20;s21;d22;s23;d24;d21s25;s24;s15s19;s18;s29;d30;s31;d32;d29s33;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H30N2O3S |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.9344 |
Area: | 693.707 |
Solvation: | -5.40822 |
Coulombic: | -40.6219 |
Bond Count [?]
All: | 38 |
Single: | 26 |
Double: | 12 |
Rotors: | 8 |
Chiral: | 2 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 486.626 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 6.59 |
LogP (Chemaxon): | 7.92 |
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.
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