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Chemical ID: 4838070
Chemical ID:
4838070
Name [?]:
2-anilino-5-[(4-ethoxy-3-methoxy-phenyl)methylene]thiazol-4-one
SMILES [?]:
CCOc1ccc(cc1OC)C=C2C(=O)N=C(S2)Nc3ccccc3
InChi [?]:
InChI=1/C19H18N2O3S/c1-3-24-15-10-9-13(11-16(15)23-2)12-17-18(22)21-19(25-17)20-14-7-5-4-6-8-14/h4-12H,3H2,1-2H3,(H,20,21,22)
InChi Info:
AuxInfo=1/1/N:1,11,2,23,22,24,21,25,6,5,8,12,7,20,4,9,13,14,17,19,16,15,10,3,18/E:(5,6)(7,8)/rA:25nCCOCCCCCCOCCCCONCSNCCCCCC/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;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H18N2O3S |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.88136 |
Area: | 566.118 |
Solvation: | -5.2716 |
Coulombic: | -43.8004 |
Bond Count [?]
All: | 27 |
Single: | 18 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 354.424 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.34 |
LogP (Chemaxon): | 4.04 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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