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Chemical ID: 6853543
Chemical ID:
6853543
Name [?]:
2-[5-[1-(carboxylatomethyl)-2-oxo-indolin-3-ylidene]-4-oxo-2-thioxo-thiazolidin-3-yl]-3-phenyl-propanoate
SMILES [?]:
c1ccc(cc1)CC(C(=O)[O-])N2C(=O)C(=C3c4ccccc4N(C3=O)CC(=O)[O-])SC2=S
InChi [?]:
InChI=1/C22H16N2O6S2/c25-16(26)11-23-14-9-5-4-8-13(14)17(19(23)27)18-20(28)24(22(31)32-18)15(21(29)30)10-12-6-2-1-3-7-12/h1-9,15H,10-11H2,(H,25,26)(H,29,30)/p-2
InChi Info:
AuxInfo=1/1/N:1,2,6,19,20,3,5,18,21,7,26,4,17,22,8,27,16,15,24,13,9,31,23,12,28,29,25,14,10,11,32,30/E:(2,3)(6,7)(25,26)(29,30)/rA:32cCCCCCCCCCOO-NCOCCCCCCCCNCOCCOO-SCS/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;d9;s9;s8;s12;d13;s13;w15;s16;s17;d18;s19;d20;d17s21;s22;s16s23;d24;s23;s26;d27;s27;s15;s12s30;d31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H14N2O6S2-2 |
All Atoms: | 46 |
Heavy Atoms: | 32 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -86.9831 |
Area: | 629.828 |
Solvation: | -102.729 |
Coulombic: | -19.7847 |
Bond Count [?]
All: | 35 |
Single: | 23 |
Double: | 12 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 466.488 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 8 |
XLogP: | 0.61 |
LogP (Chemaxon): | 2.76 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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