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Chemical ID: 4412947
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 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
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