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Chemical ID: 4089831
Chemical ID:
4089831
Name [?]:
2-(3-chloro-2-methyl-phenyl)amino-5-[(3-ethoxy-4-hydroxy-phenyl)methylene]thiazol-4-one
SMILES [?]:
CCOc1cc(ccc1O)C=C2C(=O)N=C(S2)Nc3cccc(c3C)Cl
InChi [?]:
InChI=1/C19H17ClN2O3S/c1-3-25-16-9-12(7-8-15(16)23)10-17-18(24)22-19(26-17)21-14-6-4-5-13(20)11(14)2/h4-10,23H,3H2,1-2H3,(H,21,22,24)
InChi Info:
AuxInfo=1/1/N:1,25,2,21,22,20,7,8,5,11,24,6,23,19,9,4,12,13,16,26,18,15,10,14,3,17/rA:26nCCOCCCCCCOCCCONCSNCCCCCCCCl/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s6;w11;s12;d13;s13;d15;s12s16;s16;s18;s19;d20;s21;d22;d19s23;s24;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H17ClN2O3S |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.4646 |
Area: | 592.794 |
Solvation: | -4.35528 |
Coulombic: | -53.0751 |
Bond Count [?]
All: | 28 |
Single: | 19 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 388.869 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 4.13 |
LogP (Chemaxon): | 4.99 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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