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Chemical ID: 7143370
Chemical ID:
7143370
Name [?]:
3-[5-[(4-ethoxyphenyl)methylene]-4-oxo-thiazol-2-yl]amino-4-methyl-benzoic acid
SMILES [?]:
CCOc1ccc(cc1)C=C2C(=O)N=C(S2)Nc3cc(ccc3C)C(=O)O
InChi [?]:
InChI=1/C20H18N2O4S/c1-3-26-15-8-5-13(6-9-15)10-17-18(23)22-20(27-17)21-16-11-14(19(24)25)7-4-12(16)2/h4-11H,3H2,1-2H3,(H,24,25)(H,21,22,23)
InChi Info:
AuxInfo=1/1/N:1,24,2,22,6,8,21,5,9,10,19,23,7,20,4,18,11,12,25,15,17,14,13,26,27,3,16/E:(5,6)(8,9)(24,25)/rA:27nCCOCCCCCCCCCONCSNCCCCCCCCOO/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;w10;s11;d12;s12;d14;s11s15;s15;s17;s18;d19;s20;d21;d18s22;s23;s20;d25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H18N2O4S |
All Atoms: | 45 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.7785 |
Area: | 598.058 |
Solvation: | -4.17294 |
Coulombic: | -63.9542 |
Bond Count [?]
All: | 29 |
Single: | 19 |
Double: | 10 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 382.434 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 3.53 |
LogP (Chemaxon): | 4.28 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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