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Chemical ID: 7143001
Chemical ID:
7143001
Name [?]:
5-[(4-ethoxy-3-methoxy-phenyl)methylene]-2-(2-ethylphenyl)amino-thiazol-4-one
SMILES [?]:
CCc1ccccc1NC2=NC(=O)C(=Cc3ccc(c(c3)OC)OCC)S2
InChi [?]:
InChI=1/C21H22N2O3S/c1-4-15-8-6-7-9-16(15)22-21-23-20(24)19(27-21)13-14-10-11-17(26-5-2)18(12-14)25-3/h6-13H,4-5H2,1-3H3,(H,22,23,24)
InChi Info:
AuxInfo=1/1/N:1,26,23,2,25,5,6,4,7,17,18,21,15,16,3,8,19,20,14,12,10,9,11,13,22,24,27/rA:27nCCCCCCCCNCNCOCCCCCCCCOCOCCS/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;d10;s11;d12;s12;w14;s15;s16;d17;s18;d19;d16s20;s20;s22;s19;s24;s25;s10s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H22N2O3S |
All Atoms: | 49 |
Heavy Atoms: | 27 |
Chiral Atoms: | None |
ZAP Information [?]
Total: | 9.96677 |
Area: | 609.409 |
Solvation: | -5.26847 |
Coulombic: | -44.1286 |
Bond Count [?]
All: | 29 |
Single: | 20 |
Double: | 9 |
Rotors: | 7 |
Chiral: | None |
Rigid Segments: | None |
Chemical Properties
Molecular Weight: | None |
H-Bond Donors: | None |
H-Bond Acceptors: | None |
XLogP: | 4.03 |
LogP (Chemaxon): | None |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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Chemical Mix | Source | External ID | Descriptor | Value |
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