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Chemical ID: 7141359
Chemical ID:
7141359
Name [?]:
5-(benzo[1,3]dioxol-5-ylmethylene)-2-(2,5-dimethylphenyl)imino-thiazolidin-4-one
SMILES [?]:
Cc1ccc(c(c1)N=C2NC(=O)C(=Cc3ccc4c(c3)OCO4)S2)C
InChi [?]:
InChI=1/C19H16N2O3S/c1-11-3-4-12(2)14(7-11)20-19-21-18(22)17(25-19)9-13-5-6-15-16(8-13)24-10-23-15/h3-9H,10H2,1-2H3,(H,20,21,22)
InChi Info:
AuxInfo=1/1/N:1,25,3,4,16,17,7,20,14,22,2,5,15,6,18,19,13,11,9,8,10,12,23,21,24/rA:25nCCCCCCCNCNCOCCCCCCCCOCOSC/rB:s1;s2;d3;s4;d5;d2s6;s6;w8;s9;s10;d11;s11;w13;s14;s15;d16;s17;d18;d15s19;s19;s21;s18s22;s9s13;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H16N2O3S |
All Atoms: | 41 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.0665 |
Area: | 539.073 |
Solvation: | -3.41028 |
Coulombic: | -45.3511 |
Bond Count [?]
All: | 28 |
Single: | 19 |
Double: | 9 |
Rotors: | 2 |
Chiral: | 2 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 352.408 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.51 |
LogP (Chemaxon): | 4.97 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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