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Chemical ID: 6465043
Chemical ID:
6465043
Name [?]:
methyl 2-[4-[(2,4-dioxo-3-sec-butyl-thiazolidin-5-ylidene)methyl]-2-ethoxy-phenoxy]acetate
SMILES [?]:
CCC(C)N1C(=O)C(=Cc2ccc(c(c2)OCC)OCC(=O)OC)SC1=O
InChi [?]:
InChI=1/C19H23NO6S/c1-5-12(3)20-18(22)16(27-19(20)23)10-13-7-8-14(15(9-13)25-6-2)26-11-17(21)24-4/h7-10,12H,5-6,11H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,18,4,24,2,17,11,12,15,9,20,3,10,13,14,8,21,6,26,5,22,7,27,23,16,19,25/rA:27cCCCCNCOCCCCCCCCOCCOCCOOCSCO/rB:s1;s2;s3;s3;s5;d6;s6;w8;s9;s10;d11;s12;d13;d10s14;s14;s16;s17;s13;s19;s20;d21;s21;s23;s8;s5s25;d26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H23NO6S |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.62878 |
Area: | 615.26 |
Solvation: | -6.75272 |
Coulombic: | -61.1881 |
Bond Count [?]
All: | 28 |
Single: | 21 |
Double: | 7 |
Rotors: | 9 |
Chiral: | 1 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 393.455 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 7 |
XLogP: | 2.51 |
LogP (Chemaxon): | 2.71 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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