Chemical ID: 7140070

COc1ccc(c(c1)OC)N=C2NC(=O)C(=Cc3ccc(c(c3)O)O)S2
Chemical ID:
7140070
Name [?]:
5-[(3,4-dihydroxyphenyl)methylene]-2-(2,4-dimethoxyphenyl)imino-thiazolidin-4-one
SMILES [?]:
COc1ccc(c(c1)OC)N=C2NC(=O)C(=Cc3ccc(c(c3)O)O)S2
InChi [?]:
InChI=1/C18H16N2O5S/c1-24-11-4-5-12(15(9-11)25-2)19-18-20-17(23)16(26-18)8-10-3-6-13(21)14(22)7-10/h3-9,21-22H,1-2H3,(H,19,20,23)
InChi Info:
AuxInfo=1/1/N:1,10,19,4,5,20,23,17,8,18,3,6,21,22,7,16,14,12,11,13,25,24,15,2,9,26/rA:26nCOCCCCCCOCNCNCOCCCCCCCCOOS/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;s6;w11;s12;s13;d14;s14;w16;s17;s18;d19;s20;d21;d18s22;s22;s21;s12s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C18H16N2O5S
All Atoms:42
Heavy Atoms:26
Chiral Atoms:0
ZAP Information [?]
Total:7.26592
Area:566.721
Solvation:-6.90211
Coulombic:-73.582
Bond Count [?]
All:28
Single:19
Double:9
Rotors:4
Chiral:2
Rigid Segments:5
Chemical Properties
Molecular Weight:372.396
H-Bond Donors:3
H-Bond Acceptors:7
XLogP:2.54
LogP (Chemaxon):3.28

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