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Chemical ID: 6463464
Chemical ID:
6463464
Name [?]:
3-[3-(3,5-dimethylphenyl)-2-(3,5-dimethylphenyl)imino-4-oxo-thiazolidin-5-ylidene]-5-iodo-indolin-2-one
SMILES [?]:
Cc1cc(cc(c1)N=C2N(C(=O)C(=C3c4cc(ccc4NC3=O)I)S2)c5cc(cc(c5)C)C)C
InChi [?]:
InChI=1/C27H22IN3O2S/c1-14-7-15(2)10-19(9-14)29-27-31(20-11-16(3)8-17(4)12-20)26(33)24(34-27)23-21-13-18(28)5-6-22(21)30-25(23)32/h5-13H,1-4H3,(H,30,32)
InChi Info:
AuxInfo=1/1/N:1,34,32,33,18,19,3,29,7,5,31,27,16,2,4,30,28,17,6,26,15,20,14,13,22,11,9,24,8,21,10,23,12,25/E:(1,2)(3,4)(9,10)(11,12)(14,15)(16,17)/rA:34nCCCCCCCNCNCOCCCCCCCCNCOISCCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;w8;s9;s10;d11;s11;w13;s14;s15;d16;s17;d18;d15s19;s20;s14s21;d22;s17;s9s13;s10;s26;d27;s28;d29;d26s30;s30;s28;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H22IN3O2S |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.3957 |
Area: | 640.402 |
Solvation: | -2.61431 |
Coulombic: | -45.5718 |
Bond Count [?]
All: | 38 |
Single: | 25 |
Double: | 13 |
Rotors: | 2 |
Chiral: | 2 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 579.453 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 6.48 |
LogP (Chemaxon): | 8.02 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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