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Chemical ID: 4816328
Chemical ID:
4816328
Name [?]:
3-[4-oxo-3-(4-phenoxyphenyl)-2-thioxo-thiazolidin-5-ylidene]indolin-2-one
SMILES [?]:
c1ccc(cc1)Oc2ccc(cc2)N3C(=O)C(=C4c5ccccc5NC4=O)SC3=S
InChi [?]:
InChI=1/C23H14N2O3S2/c26-21-19(17-8-4-5-9-18(17)24-21)20-22(27)25(23(29)30-20)14-10-12-16(13-11-14)28-15-6-2-1-3-7-15/h1-13H,(H,24,26)
InChi Info:
AuxInfo=1/1/N:1,2,6,21,22,3,5,20,23,10,12,9,13,11,4,8,19,24,18,17,26,15,29,25,14,27,16,7,30,28/E:(2,3)(6,7)(10,11)(12,13)/rA:30nCCCCCCOCCCCCCNCOCCCCCCCCNCOSCS/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;d9;s10;d11;d8s12;s11;s14;d15;s15;w17;s18;s19;d20;s21;d22;d19s23;s24;s18s25;d26;s17;s14s28;d29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H14N2O3S2 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.2997 |
Area: | 614.392 |
Solvation: | -3.06015 |
Coulombic: | -48.7143 |
Bond Count [?]
All: | 34 |
Single: | 21 |
Double: | 13 |
Rotors: | 3 |
Chiral: | 1 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 430.501 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.74 |
LogP (Chemaxon): | 4.8 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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