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Chemical ID: 7142461
Chemical ID:
7142461
Name [?]:
5-(benzo[1,3]dioxol-5-ylmethylene)-3-(4-butylphenyl)-2-thioxo-thiazolidin-4-one
SMILES [?]:
CCCCc1ccc(cc1)N2C(=O)C(=Cc3ccc4c(c3)OCO4)SC2=S
InChi [?]:
InChI=1/C21H19NO3S2/c1-2-3-4-14-5-8-16(9-6-14)22-20(23)19(27-21(22)26)12-15-7-10-17-18(11-15)25-13-24-17/h5-12H,2-4,13H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,3,4,6,10,17,7,9,18,21,15,23,5,16,8,19,20,14,12,26,11,13,24,22,27,25/E:(5,6)(8,9)/rA:27nCCCCCCCCCCNCOCCCCCCCCOCOSCS/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;s11;d12;s12;w14;s15;s16;d17;s18;d19;d16s20;s20;s22;s19s23;s14;s11s25;d26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H19NO3S2 |
All Atoms: | 46 |
Heavy Atoms: | 27 |
Chiral Atoms: | None |
ZAP Information [?]
Total: | 12.2208 |
Area: | 613.939 |
Solvation: | -3.12774 |
Coulombic: | -36.9724 |
Bond Count [?]
All: | 30 |
Single: | 21 |
Double: | 9 |
Rotors: | 5 |
Chiral: | None |
Rigid Segments: | None |
Chemical Properties
Molecular Weight: | None |
H-Bond Donors: | None |
H-Bond Acceptors: | None |
XLogP: | 5.19 |
LogP (Chemaxon): | None |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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