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Chemical ID: 4325838
Chemical ID:
4325838
Name [?]:
3-[4-oxo-3-(p-tolyl)-2-thioxo-thiazolidin-5-ylidene]-1-propyl-indolin-2-one
SMILES [?]:
CCCN1c2ccccc2C(=C3C(=O)N(C(=S)S3)c4ccc(cc4)C)C1=O
InChi [?]:
InChI=1/C21H18N2O2S2/c1-3-12-22-16-7-5-4-6-15(16)17(19(22)24)18-20(25)23(21(26)27-18)14-10-8-13(2)9-11-14/h4-11H,3,12H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,25,2,8,7,9,6,21,23,20,24,3,22,19,10,5,11,12,26,13,16,4,15,27,14,17,18/E:(8,9)(10,11)/rA:27nCCCNCCCCCCCCCONCSSCCCCCCCCO/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s10;w11;s12;d13;s13;s15;d16;s12s16;s15;s19;d20;s21;d22;d19s23;s22;s4s11;d26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H18N2O2S2 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.7034 |
Area: | 591.734 |
Solvation: | -2.08991 |
Coulombic: | -36.7207 |
Bond Count [?]
All: | 30 |
Single: | 20 |
Double: | 10 |
Rotors: | 3 |
Chiral: | 1 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 394.512 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 3.62 |
LogP (Chemaxon): | 4.41 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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