Chemical ID: 4412947

Cc1cccc(c1)N2C(=O)C(=Cc3cccc(c3)OCCCOc4ccccc4OC)SC2=S
Chemical ID:
4412947
Name [?]:
5-[[3-[3-(2-methoxyphenoxy)propoxy]phenyl]methylene]-3-(m-tolyl)-2-thioxo-thiazolidin-4-one
SMILES [?]:
Cc1cccc(c1)N2C(=O)C(=Cc3cccc(c3)OCCCOc4ccccc4OC)SC2=S
InChi [?]:
InChI=1/C27H25NO4S2/c1-19-8-5-10-21(16-19)28-26(29)25(34-27(28)33)18-20-9-6-11-22(17-20)31-14-7-15-32-24-13-4-3-12-23(24)30-2/h3-6,8-13,16-18H,7,14-15H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,31,27,26,4,15,21,3,14,5,16,28,25,20,22,7,18,12,2,13,6,17,29,24,11,9,33,8,10,30,19,23,34,32/rA:34nCCCCCCCNCOCCCCCCCCOCCCOCCCCCCOCSCS/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;d9;s9;w11;s12;s13;d14;s15;d16;d13s17;s17;s19;s20;s21;s22;s23;s24;d25;s26;d27;d24s28;s29;s30;s11;s8s32;d33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C27H25NO4S2
All Atoms:34
Heavy Atoms:34
Chiral Atoms:0
ZAP Information [?]
Total:12.0638
Area:752.69
Solvation:-6.75349
Coulombic:-42.1642
Bond Count [?]
All:37
Single:25
Double:12
Rotors:9
Chiral:1
Rigid Segments:7
Chemical Properties
Molecular Weight:491.624
H-Bond Donors:0
H-Bond Acceptors:5
XLogP:5.48
LogP (Chemaxon):6.12

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