Chemical ID: 6845836

COc1ccc(cc1)N2C(=O)C(=Cc3ccccc3OCC(=O)[O-])SC2=S
Chemical ID:
6845836
Name [?]:
2-[2-[[3-(4-methoxyphenyl)-4-oxo-2-thioxo-thiazolidin-5-ylidene]methyl]phenoxy]acetate
SMILES [?]:
COc1ccc(cc1)N2C(=O)C(=Cc3ccccc3OCC(=O)[O-])SC2=S
InChi [?]:
InChI=1/C19H15NO5S2/c1-24-14-8-6-13(7-9-14)20-18(23)16(27-19(20)26)10-12-4-2-3-5-15(12)25-11-17(21)22/h2-10H,11H2,1H3,(H,21,22)/p-1
InChi Info:
AuxInfo=1/1/N:1,16,17,15,18,5,7,4,8,13,21,14,6,3,19,12,22,10,26,9,23,24,11,2,20,27,25/E:(6,7)(8,9)(21,22)/rA:27nCOCCCCCCNCOCCCCCCCCOCCOO-SCS/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s10;w12;s13;s14;d15;s16;d17;d14s18;s19;s20;s21;d22;s22;s12;s9s25;d26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C19H14NO5S2-
All Atoms:41
Heavy Atoms:27
Chiral Atoms:0
ZAP Information [?]
Total:-31.3527
Area:599.467
Solvation:-46.3394
Coulombic:-34.7232
Bond Count [?]
All:29
Single:19
Double:10
Rotors:6
Chiral:1
Rigid Segments:6
Chemical Properties
Molecular Weight:400.45
H-Bond Donors:0
H-Bond Acceptors:6
XLogP:2.12
LogP (Chemaxon):3.52

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