Chemical ID: 5556060

CCOC(=O)CN1C(=O)C(=Cc2ccc(c(c2)OC)OCC(=O)O)SC1=O
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

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Descriptor Annotations

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