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Chemical ID: 5270374
Chemical ID:
5270374
Name [?]:
5-[(2,4-dimethoxyphenyl)methylene]-2-(4-hydroxyphenyl)amino-thiazol-4-one
SMILES [?]:
COc1ccc(c(c1)OC)C=C2C(=O)N=C(S2)Nc3ccc(cc3)O
InChi [?]:
InChI=1/C18H16N2O4S/c1-23-14-8-3-11(15(10-14)24-2)9-16-17(22)20-18(25-16)19-12-4-6-13(21)7-5-12/h3-10,21H,1-2H3,(H,19,20,22)
InChi Info:
AuxInfo=1/1/N:1,10,5,20,24,21,23,4,11,8,6,19,22,3,7,12,13,16,18,15,25,14,2,9,17/E:(4,5)(6,7)/rA:25nCOCCCCCCOCCCCONCSNCCCCCCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;s6;w11;s12;d13;s13;d15;s12s16;s16;s18;s19;d20;s21;d22;d19s23;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H16N2O4S |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.08955 |
Area: | 556.584 |
Solvation: | -4.82504 |
Coulombic: | -59.2199 |
Bond Count [?]
All: | 27 |
Single: | 18 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 356.397 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 2.36 |
LogP (Chemaxon): | 3.41 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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