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Chemical ID: 4843206
Chemical ID:
4843206
Name [?]:
2-(3-chlorophenyl)amino-5-[(4-hydroxy-3-methoxy-phenyl)methylene]thiazol-4-one
SMILES [?]:
COc1cc(ccc1O)C=C2C(=O)N=C(S2)Nc3cccc(c3)Cl
InChi [?]:
InChI=1/C17H13ClN2O3S/c1-23-14-7-10(5-6-13(14)21)8-15-16(22)20-17(24-15)19-12-4-2-3-11(18)9-12/h2-9,21H,1H3,(H,19,20,22)
InChi Info:
AuxInfo=1/1/N:1,20,21,19,6,7,4,10,23,5,22,18,8,3,11,12,15,24,17,14,9,13,2,16/rA:24nCOCCCCCCOCCCONCSNCCCCCCCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s5;w10;s11;d12;s12;d14;s11s15;s15;s17;s18;d19;s20;d21;d18s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H13ClN2O3S |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.28325 |
Area: | 552.516 |
Solvation: | -4.52964 |
Coulombic: | -52.7104 |
Bond Count [?]
All: | 26 |
Single: | 17 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 360.815 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 3.49 |
LogP (Chemaxon): | 4.18 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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