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Chemical ID: 5749890
Chemical ID:
5749890
Name [?]:
2-(2-chlorophenyl)imino-5-[(4-hydroxy-3-methoxy-phenyl)methylene]thiazol-4-ol
SMILES [?]:
COc1cc(ccc1O)C=C2C(=NC(=Nc3ccccc3Cl)S2)O
InChi [?]:
InChI=1/C17H13ClN2O3S/c1-23-14-8-10(6-7-13(14)21)9-15-16(22)20-17(24-15)19-12-5-3-2-4-11(12)18/h2-9,21H,1H3,(H,19,20,22)
InChi Info:
AuxInfo=1/1/N:1,19,18,20,17,6,7,4,10,5,21,16,8,3,11,12,14,22,15,13,9,24,2,23/rA:24nCOCCCCCCOCCCNCNCCCCCCClSO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s5;w10;s11;d12;s13;w14;s15;s16;d17;s18;d19;d16s20;s21;s11s14;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H13ClN2O3S |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.39821 |
Area: | 547.907 |
Solvation: | -4.29947 |
Coulombic: | -54.9152 |
Bond Count [?]
All: | 26 |
Single: | 17 |
Double: | 9 |
Rotors: | 3 |
Chiral: | 2 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 360.815 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 3.53 |
LogP (Chemaxon): | 5.02 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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