Chemical ID: 6121612

COc1cc(ccc1OCC#C)C=C2C(=O)N(C(=S)S2)c3ccc4c(c3)OCO4
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

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Descriptor Annotations

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