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Chemical ID: 6511041
Chemical ID:
6511041
Name [?]:
5-[[4-[(4-methoxyphenyl)methoxy]phenyl]methylene]-2-(p-tolylamino)thiazol-4-one
SMILES [?]:
Cc1ccc(cc1)NC2=NC(=O)C(=Cc3ccc(cc3)OCc4ccc(cc4)OC)S2
InChi [?]:
InChI=1/C25H22N2O3S/c1-17-3-9-20(10-4-17)26-25-27-24(28)23(31-25)15-18-5-13-22(14-6-18)30-16-19-7-11-21(29-2)12-8-19/h3-15H,16H2,1-2H3,(H,26,27,28)
InChi Info:
AuxInfo=1/1/N:1,30,3,7,16,20,24,28,4,6,25,27,17,19,14,22,2,15,23,5,26,18,13,11,9,8,10,12,29,21,31/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:31nCCCCCCCNCNCOCCCCCCCCOCCCCCCCOCS/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s10;d11;s11;w13;s14;s15;d16;s17;d18;d15s19;s18;s21;s22;s23;d24;s25;d26;d23s27;s26;s29;s9s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H22N2O3S |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.8746 |
Area: | 676.008 |
Solvation: | -5.02557 |
Coulombic: | -45.3222 |
Bond Count [?]
All: | 34 |
Single: | 22 |
Double: | 12 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 430.52 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 5.33 |
LogP (Chemaxon): | 5.94 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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