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Chemical ID: 4878442
Chemical ID:
4878442
Name [?]:
5-[(2,5-dimethoxyphenyl)methylene]-2-(3-hydroxyphenyl)amino-thiazol-4-one
SMILES [?]:
COc1ccc(c(c1)C=C2C(=O)N=C(S2)Nc3cccc(c3)O)OC
InChi [?]:
InChI=1/C18H16N2O4S/c1-23-14-6-7-15(24-2)11(8-14)9-16-17(22)20-18(25-16)19-12-4-3-5-13(21)10-12/h3-10,21H,1-2H3,(H,19,20,22)
InChi Info:
AuxInfo=1/1/N:1,25,19,18,20,4,5,8,9,22,7,17,21,3,6,10,11,14,16,13,23,12,2,24,15/rA:25nCOCCCCCCCCCONCSNCCCCCCOOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;w9;s10;d11;s11;d13;s10s14;s14;s16;s17;d18;s19;d20;d17s21;s21;s6;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H16N2O4S |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.4403 |
Area: | 554.576 |
Solvation: | -5.42411 |
Coulombic: | -58.6056 |
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: | 2.78 |
LogP (Chemaxon): | 3.41 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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