Chemical ID: 4395075

CCOc1cc(cc(c1OCC(=O)O)I)C=C2C(=O)N(C(=O)S2)CC#C
Chemical ID:
4395075
Name [?]:
2-[4-[(2,4-dioxo-3-prop-2-ynyl-thiazolidin-5-ylidene)methyl]-2-ethoxy-6-iodo-phenoxy]acetic acid
SMILES [?]:
CCOc1cc(cc(c1OCC(=O)O)I)C=C2C(=O)N(C(=O)S2)CC#C
InChi [?]:
InChI=1/C17H14INO6S/c1-3-5-19-16(22)13(26-17(19)23)8-10-6-11(18)15(25-9-14(20)21)12(7-10)24-4-2/h1,6-8H,4-5,9H2,2H3,(H,20,21)
InChi Info:
AuxInfo=1/1/N:26,1,25,2,24,7,5,16,11,6,8,4,17,12,9,18,21,15,20,13,14,19,22,3,10,23/E:(20,21)/rA:26nCCOCCCCCCOCCOOICCCONCOSCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s11;d12;s12;s8;s6;w16;s17;d18;s18;s20;d21;s17s21;s20;s24;t25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C17H14INO6S
All Atoms:26
Heavy Atoms:26
Chiral Atoms:0
ZAP Information [?]
Total:8.64734
Area:610.851
Solvation:-6.62392
Coulombic:-70.5044
Bond Count [?]
All:27
Single:19
Double:7
Rotors:7
Chiral:1
Rigid Segments:6
Chemical Properties
Molecular Weight:487.267
H-Bond Donors:1
H-Bond Acceptors:7
XLogP:2.28
LogP (Chemaxon):2.72

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Descriptor Annotations

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