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Chemical ID: 6454209
Chemical ID:
6454209
Name [?]:
3-[3-(2,6-dimethylphenyl)-2-(2,6-dimethylphenyl)imino-4-oxo-thiazolidin-5-ylidene]-1,7-dimethyl-indolin-2-one
SMILES [?]:
Cc1cccc(c1N=C2N(C(=O)C(=C3c4cccc(c4N(C3=O)C)C)S2)c5c(cccc5C)C)C
InChi [?]:
InChI=1/C29H27N3O2S/c1-16-10-7-11-17(2)23(16)30-29-32(24-18(3)12-8-13-19(24)4)28(34)26(35-29)22-21-15-9-14-20(5)25(21)31(6)27(22)33/h7-15H,1-6H3
InChi Info:
AuxInfo=1/0/N:1,35,33,34,25,24,4,30,17,3,5,31,29,18,16,2,6,32,28,19,15,14,7,27,20,13,22,11,9,8,21,10,23,12,26/E:(1,2)(3,4)(10,11)(12,13)(16,17)(18,19)/rA:35nCCCCCCCNCNCOCCCCCCCCNCOCCSCCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;w8;s9;s10;d11;s11;w13;s14;s15;d16;s17;d18;d15s19;s20;s14s21;d22;s21;s19;s9s13;s10;s27;d28;s29;d30;d27s31;s32;s28;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H27N3O2S |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.6057 |
Area: | 608.574 |
Solvation: | -2.60868 |
Coulombic: | -42.0854 |
Bond Count [?]
All: | 39 |
Single: | 26 |
Double: | 13 |
Rotors: | 2 |
Chiral: | 2 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 481.61 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 4.94 |
LogP (Chemaxon): | 7.26 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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