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Chemical ID: 4849540
Chemical ID:
4849540
Name [?]:
2-(3,4-dimethylphenyl)amino-5-[(3-ethoxy-4-hydroxy-phenyl)methylene]thiazol-4-one
SMILES [?]:
CCOc1cc(ccc1O)C=C2C(=O)N=C(S2)Nc3ccc(c(c3)C)C
InChi [?]:
InChI=1/C20H20N2O3S/c1-4-25-17-10-14(6-8-16(17)23)11-18-19(24)22-20(26-18)21-15-7-5-12(2)13(3)9-15/h5-11,23H,4H2,1-3H3,(H,21,22,24)
InChi Info:
AuxInfo=1/1/N:1,26,25,2,21,7,20,8,24,5,11,22,23,6,19,9,4,12,13,16,18,15,10,14,3,17/rA:26nCCOCCCCCCOCCCONCSNCCCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s6;w11;s12;d13;s13;d15;s12s16;s16;s18;s19;d20;s21;d22;d19s23;s23;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H20N2O3S |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.1789 |
Area: | 586.356 |
Solvation: | -4.47997 |
Coulombic: | -52.4445 |
Bond Count [?]
All: | 28 |
Single: | 19 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 368.45 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 4.16 |
LogP (Chemaxon): | 4.94 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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