Chemical ID: 4265978

COc1ccc(cc1)N2C(=O)C(=Cc3ccc4c(c3)OCO4)SC2=S
Chemical ID:
4265978
Name [?]:
5-(benzo[1,3]dioxol-5-ylmethylene)-3-(4-methoxyphenyl)-2-thioxo-thiazolidin-4-one
SMILES [?]:
COc1ccc(cc1)N2C(=O)C(=Cc3ccc4c(c3)OCO4)SC2=S
InChi [?]:
InChI=1/C18H13NO4S2/c1-21-13-5-3-12(4-6-13)19-17(20)16(25-18(19)24)9-11-2-7-14-15(8-11)23-10-22-14/h2-9H,10H2,1H3
InChi Info:
AuxInfo=1/0/N:1,15,5,7,4,8,16,19,13,21,14,6,3,17,18,12,10,24,9,11,2,22,20,25,23/E:(3,4)(5,6)/rA:25nCOCCCCCCNCOCCCCCCCCOCOSCS/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s10;w12;s13;s14;d15;s16;d17;d14s18;s18;s20;s17s21;s12;s9s23;d24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C18H13NO4S2
All Atoms:25
Heavy Atoms:25
Chiral Atoms:0
ZAP Information [?]
Total:8.99392
Area:548.314
Solvation:-4.71394
Coulombic:-42.0057
Bond Count [?]
All:28
Single:19
Double:9
Rotors:3
Chiral:1
Rigid Segments:4
Chemical Properties
Molecular Weight:371.432
H-Bond Donors:0
H-Bond Acceptors:5
XLogP:3.07
LogP (Chemaxon):3.92

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