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Chemical ID: 7402067
Chemical ID:
7402067
Name [?]:
3-benzo[1,3]dioxol-5-yl-5-[(3,4-dihydroxyphenyl)methylene]-2-thioxo-thiazolidin-4-one
SMILES [?]:
c1cc(c(cc1C=C2C(=O)N(C(=S)S2)c3ccc4c(c3)OCO4)O)O
InChi [?]:
InChI=1/C17H11NO5S2/c19-11-3-1-9(5-12(11)20)6-15-16(21)18(17(24)25-15)10-2-4-13-14(7-10)23-8-22-13/h1-7,19-20H,8H2
InChi Info:
AuxInfo=1/0/N:1,16,2,17,5,7,20,22,6,15,3,4,18,19,8,9,12,11,25,24,10,23,21,13,14/rA:25nCCCCCCCCCONCSSCCCCCCOCOOO/rB:s1;d2;s3;d4;d1s5;s6;w7;s8;d9;s9;s11;d12;s8s12;s11;s15;d16;s17;d18;d15s19;s19;s21;s18s22;s4;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H11NO5S2 |
All Atoms: | 36 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.20444 |
Area: | 541.002 |
Solvation: | -5.3206 |
Coulombic: | -66.0983 |
Bond Count [?]
All: | 28 |
Single: | 19 |
Double: | 9 |
Rotors: | 2 |
Chiral: | 1 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 373.405 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 2.77 |
LogP (Chemaxon): | 3.6 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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