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Chemical ID: 5556060
Chemical ID:
5556060
Name [?]:
2-[4-[[3-(ethoxycarbonylmethyl)-2,4-dioxo-thiazolidin-5-ylidene]methyl]-2-methoxy-phenoxy]acetic acid
SMILES [?]:
CCOC(=O)CN1C(=O)C(=Cc2ccc(c(c2)OC)OCC(=O)O)SC1=O
InChi [?]:
InChI=1/C17H17NO8S/c1-3-25-15(21)8-18-16(22)13(27-17(18)23)7-10-4-5-11(12(6-10)24-2)26-9-14(19)20/h4-7H,3,8-9H2,1-2H3,(H,19,20)
InChi Info:
AuxInfo=1/1/N:1,19,2,13,14,17,11,6,21,12,15,16,10,22,4,8,26,7,23,24,5,9,27,18,3,20,25/E:(19,20)/rA:27nCCOCOCNCOCCCCCCCCOCOCCOOSCO/rB:s1;s2;s3;d4;s4;s6;s7;d8;s8;w10;s11;s12;d13;s14;d15;d12s16;s16;s18;s15;s20;s21;d22;s22;s10;s7s25;d26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H17NO8S |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.15205 |
Area: | 608.838 |
Solvation: | -8.06891 |
Coulombic: | -85.704 |
Bond Count [?]
All: | 28 |
Single: | 20 |
Double: | 8 |
Rotors: | 9 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 395.385 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 9 |
XLogP: | 0.65 |
LogP (Chemaxon): | 1.02 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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