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Chemical ID: 7142997
Chemical ID:
7142997
Name [?]:
3-[5-[(4-ethoxy-3-methoxy-phenyl)methylene]-4-oxo-thiazol-2-yl]amino-4-methyl-benzoic acid
SMILES [?]:
CCOc1ccc(cc1OC)C=C2C(=O)N=C(S2)Nc3cc(ccc3C)C(=O)O
InChi [?]:
InChI=1/C21H20N2O5S/c1-4-28-16-8-6-13(9-17(16)27-3)10-18-19(24)23-21(29-18)22-15-11-14(20(25)26)7-5-12(15)2/h5-11H,4H2,1-3H3,(H,25,26)(H,22,23,24)
InChi Info:
AuxInfo=1/1/N:1,26,11,2,24,6,23,5,8,12,21,25,7,22,20,4,9,13,14,27,17,19,16,15,28,29,10,3,18/E:(25,26)/rA:29nCCOCCCCCCOCCCCONCSNCCCCCCCCOO/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s7;w12;s13;d14;s14;d16;s13s17;s17;s19;s20;d21;s22;d23;d20s24;s25;s22;d27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H20N2O5S |
All Atoms: | 49 |
Heavy Atoms: | 29 |
Chiral Atoms: | None |
ZAP Information [?]
Total: | 9.41978 |
Area: | 630.633 |
Solvation: | -6.34606 |
Coulombic: | -70.0361 |
Bond Count [?]
All: | 31 |
Single: | 21 |
Double: | 10 |
Rotors: | 7 |
Chiral: | None |
Rigid Segments: | None |
Chemical Properties
Molecular Weight: | None |
H-Bond Donors: | None |
H-Bond Acceptors: | None |
XLogP: | 3.18 |
LogP (Chemaxon): | None |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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