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Chemical ID: 6427600
Chemical ID:
6427600
Name [?]:
4-[5-(benzo[1,3]dioxol-5-ylmethylene)-4-oxo-2-thioxo-thiazolidin-3-yl]benzoic acid
SMILES [?]:
c1cc(ccc1C(=O)O)N2C(=O)C(=Cc3ccc4c(c3)OCO4)SC2=S
InChi [?]:
InChI=1/C18H11NO5S2/c20-16-15(8-10-1-6-13-14(7-10)24-9-23-13)26-18(25)19(16)12-4-2-11(3-5-12)17(21)22/h1-8H,9H2,(H,21,22)
InChi Info:
AuxInfo=1/1/N:16,1,5,2,4,17,20,14,22,15,6,3,18,19,13,11,7,25,10,12,8,9,23,21,26,24/E:(2,3)(4,5)(21,22)/rA:26nCCCCCCCOONCOCCCCCCCCOCOSCS/rB:s1;d2;s3;d4;d1s5;s6;d7;s7;s3;s10;d11;s11;w13;s14;s15;d16;s17;d18;d15s19;s19;s21;s18s22;s13;s10s24;d25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H11NO5S2 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.84165 |
Area: | 563.341 |
Solvation: | -4.24188 |
Coulombic: | -62.44 |
Bond Count [?]
All: | 29 |
Single: | 19 |
Double: | 10 |
Rotors: | 3 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 385.416 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 2.76 |
LogP (Chemaxon): | 3.69 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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