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Chemical ID: 4206554
Chemical ID:
4206554
Name [?]:
5-[[3-methoxy-4-[3-(2-methoxyphenoxy)propoxy]phenyl]methylene]-3-methyl-2-thioxo-thiazolidin-4-one
SMILES [?]:
CN1C(=O)C(=Cc2ccc(c(c2)OC)OCCCOc3ccccc3OC)SC1=S
InChi [?]:
InChI=1/C22H23NO5S2/c1-23-21(24)20(30-22(23)29)14-15-9-10-18(19(13-15)26-3)28-12-6-11-27-17-8-5-4-7-16(17)25-2/h4-5,7-10,13-14H,6,11-12H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,27,14,23,22,17,24,21,8,9,18,16,12,6,7,25,20,10,11,5,3,29,2,4,26,13,19,15,30,28/rA:30nCNCOCCCCCCCCOCOCCCOCCCCCCOCSCS/rB:s1;s2;d3;s3;w5;s6;s7;d8;s9;d10;d7s11;s11;s13;s10;s15;s16;s17;s18;s19;s20;d21;s22;d23;d20s24;s25;s26;s5;s2s28;d29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H23NO5S2 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.62355 |
Area: | 691.067 |
Solvation: | -8.65313 |
Coulombic: | -47.4429 |
Bond Count [?]
All: | 32 |
Single: | 23 |
Double: | 9 |
Rotors: | 9 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 445.554 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 3.12 |
LogP (Chemaxon): | 3.72 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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