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Chemical ID: 7142991
Chemical ID:
7142991
Name [?]:
5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylene]-2-(4-ethylphenyl)amino-thiazol-4-one
SMILES [?]:
CCc1ccc(cc1)NC2=NC(=O)C(=Cc3cccc(c3)OCc4ccc(cc4)Cl)S2
InChi [?]:
InChI=1/C25H21ClN2O2S/c1-2-17-8-12-21(13-9-17)27-25-28-24(29)23(31-25)15-19-4-3-5-22(14-19)30-16-18-6-10-20(26)11-7-18/h3-15H,2,16H2,1H3,(H,27,28,29)
InChi Info:
AuxInfo=1/1/N:1,2,18,17,19,25,29,4,8,26,28,5,7,21,15,23,3,24,16,27,6,20,14,12,10,30,9,11,13,22,31/E:(6,7)(8,9)(10,11)(12,13)/rA:31nCCCCCCCCNCNCOCCCCCCCCOCCCCCCCClS/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s11;d12;s12;w14;s15;s16;d17;s18;d19;d16s20;s20;s22;s23;s24;d25;s26;d27;d24s28;s27;s10s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H21ClN2O2S |
All Atoms: | 52 |
Heavy Atoms: | 31 |
Chiral Atoms: | None |
ZAP Information [?]
Total: | 14.1098 |
Area: | 703.796 |
Solvation: | -3.48512 |
Coulombic: | -39.8468 |
Bond Count [?]
All: | 34 |
Single: | 22 |
Double: | 12 |
Rotors: | 7 |
Chiral: | None |
Rigid Segments: | None |
Chemical Properties
Molecular Weight: | None |
H-Bond Donors: | None |
H-Bond Acceptors: | None |
XLogP: | 6.5 |
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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