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Chemical ID: 7143369
Chemical ID:
7143369
Name [?]:
2-[5-[(4-ethoxyphenyl)methylene]-4-oxo-thiazol-2-yl]aminobenzoic acid
SMILES [?]:
CCOc1ccc(cc1)C=C2C(=O)N=C(S2)Nc3ccccc3C(=O)O
InChi [?]:
InChI=1/C19H16N2O4S/c1-2-25-13-9-7-12(8-10-13)11-16-17(22)21-19(26-16)20-15-6-4-3-5-14(15)18(23)24/h3-11H,2H2,1H3,(H,23,24)(H,20,21,22)
InChi Info:
AuxInfo=1/1/N:1,2,21,20,22,19,6,8,5,9,10,7,4,23,18,11,12,24,15,17,14,13,25,26,3,16/E:(7,8)(9,10)(23,24)/rA:26nCCOCCCCCCCCCONCSNCCCCCCCOO/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;w10;s11;d12;s12;d14;s11s15;s15;s17;s18;d19;s20;d21;d18s22;s23;d24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H16N2O4S |
All Atoms: | 42 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.9193 |
Area: | 580.154 |
Solvation: | -3.58451 |
Coulombic: | -65.144 |
Bond Count [?]
All: | 28 |
Single: | 18 |
Double: | 10 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 368.407 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 3.95 |
LogP (Chemaxon): | 4.46 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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