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Chemical ID: 7136824
Chemical ID:
7136824
Name [?]:
5-[(3,4-dimethoxyphenyl)methylene]-2-(2-hydroxyphenyl)amino-thiazol-4-one
SMILES [?]:
COc1ccc(cc1OC)C=C2C(=O)N=C(S2)Nc3ccccc3O
InChi [?]:
InChI=1/C18H16N2O4S/c1-23-14-8-7-11(9-15(14)24-2)10-16-17(22)20-18(25-16)19-12-5-3-4-6-13(12)21/h3-10,21H,1-2H3,(H,19,20,22)
InChi Info:
AuxInfo=1/1/N:1,10,21,22,20,23,5,4,7,11,6,19,24,3,8,12,13,16,18,15,25,14,2,9,17/rA:25nCOCCCCCCOCCCCONCSNCCCCCCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;w11;s12;d13;s13;d15;s12s16;s16;s18;s19;d20;s21;d22;d19s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H16N2O4S |
All Atoms: | 41 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.92058 |
Area: | 559.128 |
Solvation: | -6.05762 |
Coulombic: | -59.5515 |
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: | 2.94 |
LogP (Chemaxon): | 3.41 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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