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Chemical ID: 6121527
Chemical ID:
6121527
Name [?]:
3-benzo[1,3]dioxol-5-yl-5-(benzo[1,3]dioxol-5-ylmethylene)-2-thioxo-thiazolidin-4-one
SMILES [?]:
c1cc2c(cc1C=C3C(=O)N(C(=S)S3)c4ccc5c(c4)OCO5)OCO2
InChi [?]:
InChI=1/C18H11NO5S2/c20-17-16(6-10-1-3-12-14(5-10)23-8-21-12)26-18(25)19(17)11-2-4-13-15(7-11)24-9-22-13/h1-7H,8-9H2
InChi Info:
AuxInfo=1/0/N:1,16,2,17,5,7,20,25,22,6,15,3,18,4,19,8,9,12,11,10,26,23,24,21,13,14/rA:26nCCCCCCCCCONCSSCCCCCCOCOOCO/rB:s1;d2;s3;d4;d1s5;s6;w7;s8;d9;s9;s11;d12;s8s12;s11;s15;d16;s17;d18;d15s19;s19;s21;s18s22;s4;s24;s3s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H11NO5S2 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.79385 |
Area: | 548.305 |
Solvation: | -4.91378 |
Coulombic: | -50.4981 |
Bond Count [?]
All: | 30 |
Single: | 21 |
Double: | 9 |
Rotors: | 2 |
Chiral: | 1 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 385.416 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 2.91 |
LogP (Chemaxon): | 3.86 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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