Chemical ID: 6427600

c1cc(ccc1C(=O)O)N2C(=O)C(=Cc3ccc4c(c3)OCO4)SC2=S
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

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Descriptor Annotations

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