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Chemical ID: 6455806
Chemical ID:
6455806
Name [?]:
3-(4-ethylphenyl)-2-(4-ethylphenyl)imino-5-[(3,4,5-trimethoxyphenyl)methylene]thiazolidin-4-one
SMILES [?]:
CCc1ccc(cc1)N=C2N(C(=O)C(=Cc3cc(c(c(c3)OC)OC)OC)S2)c4ccc(cc4)CC
InChi [?]:
InChI=1/C29H30N2O4S/c1-6-19-8-12-22(13-9-19)30-29-31(23-14-10-20(7-2)11-15-23)28(32)26(36-29)18-21-16-24(33-3)27(35-5)25(17-21)34-4/h8-18H,6-7H2,1-5H3
InChi Info:
AuxInfo=1/0/N:1,36,23,27,25,2,35,4,8,31,33,5,7,30,34,21,17,15,3,32,16,6,29,20,18,14,19,12,10,9,11,13,22,26,24,28/E:(3,4)(8,9)(10,11)(12,13)(14,15)(16,17)(24,25)(33,34)/rA:36nCCCCCCCCNCNCOCCCCCCCCOCOCOCSCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;w9;s10;s11;d12;s12;w14;s15;s16;d17;s18;d19;d16s20;s20;s22;s19;s24;s18;s26;s10s14;s11;s29;d30;s31;d32;d29s33;s32;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H30N2O4S |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.6345 |
Area: | 684.285 |
Solvation: | -6.4726 |
Coulombic: | -47.7614 |
Bond Count [?]
All: | 39 |
Single: | 27 |
Double: | 12 |
Rotors: | 8 |
Chiral: | 2 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 502.626 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 5.94 |
LogP (Chemaxon): | 7.25 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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