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Chemical ID: 7141354
Chemical ID:
7141354
Name [?]:
5-(benzo[1,3]dioxol-5-ylmethylene)-2-(4-butylphenyl)imino-thiazolidin-4-one
SMILES [?]:
CCCCc1ccc(cc1)N=C2NC(=O)C(=Cc3ccc4c(c3)OCO4)S2
InChi [?]:
InChI=1/C21H20N2O3S/c1-2-3-4-14-5-8-16(9-6-14)22-21-23-20(24)19(27-21)12-15-7-10-17-18(11-15)26-13-25-17/h5-12H,2-4,13H2,1H3,(H,22,23,24)
InChi Info:
AuxInfo=1/1/N:1,2,3,4,6,10,19,7,9,20,23,17,25,5,18,8,21,22,16,14,12,11,13,15,26,24,27/E:(5,6)(8,9)/rA:27nCCCCCCCCCCNCNCOCCCCCCCCOCOS/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;w11;s12;s13;d14;s14;w16;s17;s18;d19;s20;d21;d18s22;s22;s24;s21s25;s12s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H20N2O3S |
All Atoms: | 47 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.6168 |
Area: | 602.921 |
Solvation: | -3.45622 |
Coulombic: | -46.3789 |
Bond Count [?]
All: | 30 |
Single: | 21 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 2 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 380.461 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 4.89 |
LogP (Chemaxon): | 5.69 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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