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Chemical ID: 6454327
Chemical ID:
6454327
Name [?]:
3-[3-(4-ethylphenyl)-2-(4-ethylphenyl)imino-4-oxo-thiazolidin-5-ylidene]-1-methyl-indolin-2-one
SMILES [?]:
CCc1ccc(cc1)N=C2N(C(=O)C(=C3c4ccccc4N(C3=O)C)S2)c5ccc(cc5)CC
InChi [?]:
InChI=1/C28H25N3O2S/c1-4-18-10-14-20(15-11-18)29-28-31(21-16-12-19(5-2)13-17-21)27(33)25(34-28)24-22-8-6-7-9-23(22)30(3)26(24)32/h6-17H,4-5H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,34,25,2,33,18,19,17,20,4,8,29,31,5,7,28,32,3,30,6,27,16,21,15,14,23,12,10,9,22,11,24,13,26/E:(10,11)(12,13)(14,15)(16,17)/rA:34nCCCCCCCCNCNCOCCCCCCCCNCOCSCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;w9;s10;s11;d12;s12;w14;s15;s16;d17;s18;d19;d16s20;s21;s15s22;d23;s22;s10s14;s11;s27;d28;s29;d30;d27s31;s30;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H25N3O2S |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.4027 |
Area: | 640.066 |
Solvation: | -2.59893 |
Coulombic: | -42.8698 |
Bond Count [?]
All: | 38 |
Single: | 25 |
Double: | 13 |
Rotors: | 4 |
Chiral: | 2 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 467.583 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 5.61 |
LogP (Chemaxon): | 6.65 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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