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Chemical ID: 7142460
Chemical ID:
7142460
Name [?]:
5-(benzo[1,3]dioxol-5-ylmethylene)-3-(2-ethylphenyl)-2-thioxo-thiazolidin-4-one
SMILES [?]:
CCc1ccccc1N2C(=O)C(=Cc3ccc4c(c3)OCO4)SC2=S
InChi [?]:
InChI=1/C19H15NO3S2/c1-2-13-5-3-4-6-14(13)20-18(21)17(25-19(20)24)10-12-7-8-15-16(9-12)23-11-22-15/h3-10H,2,11H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,5,6,4,7,15,16,19,13,21,14,3,8,17,18,12,10,24,9,11,22,20,25,23/rA:25nCCCCCCCCNCOCCCCCCCCOCOSCS/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;d10;s10;w12;s13;s14;d15;s16;d17;d14s18;s18;s20;s17s21;s12;s9s23;d24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H15NO3S2 |
All Atoms: | 40 |
Heavy Atoms: | 25 |
Chiral Atoms: | None |
ZAP Information [?]
Total: | 10.3166 |
Area: | 539.218 |
Solvation: | -3.1639 |
Coulombic: | -36.4296 |
Bond Count [?]
All: | 28 |
Single: | 19 |
Double: | 9 |
Rotors: | 3 |
Chiral: | None |
Rigid Segments: | None |
Chemical Properties
Molecular Weight: | None |
H-Bond Donors: | None |
H-Bond Acceptors: | None |
XLogP: | 3.84 |
LogP (Chemaxon): | None |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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