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Chemical ID: 6140385
Chemical ID:
6140385
Name [?]:
5-[(4-ethoxy-3-methoxy-phenyl)methylene]-2-(2-ethoxyphenyl)amino-thiazol-4-one
SMILES [?]:
CCOc1ccccc1NC2=NC(=O)C(=Cc3ccc(c(c3)OC)OCC)S2
InChi [?]:
InChI=1/C21H22N2O4S/c1-4-26-16-9-7-6-8-15(16)22-21-23-20(24)19(28-21)13-14-10-11-17(27-5-2)18(12-14)25-3/h6-13H,4-5H2,1-3H3,(H,22,23,24)
InChi Info:
AuxInfo=1/1/N:1,27,24,2,26,7,6,8,5,18,19,22,16,17,9,4,20,21,15,13,11,10,12,14,23,3,25,28/rA:28nCCOCCCCCCNCNCOCCCCCCCCOCOCCS/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;d11;s12;d13;s13;w15;s16;s17;d18;s19;d20;d17s21;s21;s23;s20;s25;s26;s11s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H22N2O4S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.48991 |
Area: | 629.331 |
Solvation: | -6.24337 |
Coulombic: | -51.3724 |
Bond Count [?]
All: | 30 |
Single: | 21 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 398.476 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 3.68 |
LogP (Chemaxon): | 4.13 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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