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Chemical ID: 4395075
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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