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Chemical ID: 6121612
Chemical ID:
6121612
Name [?]:
3-benzo[1,3]dioxol-5-yl-5-[(3-methoxy-4-prop-2-ynoxy-phenyl)methylene]-2-thioxo-thiazolidin-4-one
SMILES [?]:
COc1cc(ccc1OCC#C)C=C2C(=O)N(C(=S)S2)c3ccc4c(c3)OCO4
InChi [?]:
InChI=1/C21H15NO5S2/c1-3-8-25-15-6-4-13(9-17(15)24-2)10-19-20(23)22(21(28)29-19)14-5-7-16-18(11-14)27-12-26-16/h1,4-7,9-11H,8,12H2,2H3
InChi Info:
AuxInfo=1/0/N:12,1,11,6,22,7,23,10,4,13,26,28,5,21,8,24,3,25,14,15,18,17,16,2,9,29,27,19,20/rA:29nCOCCCCCCOCCCCCCONCSSCCCCCCOCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s10;t11;s5;w13;s14;d15;s15;s17;d18;s14s18;s17;s21;d22;s23;d24;d21s25;s25;s27;s24s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H15NO5S2 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.82243 |
Area: | 633.192 |
Solvation: | -7.00737 |
Coulombic: | -50.5927 |
Bond Count [?]
All: | 32 |
Single: | 22 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 425.48 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 2.98 |
LogP (Chemaxon): | 3.94 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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