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Chemical ID: 7136799
Chemical ID:
7136799
Name [?]:
2-(4-chlorophenyl)amino-5-(o-tolylmethylene)thiazol-4-one
SMILES [?]:
Cc1ccccc1C=C2C(=O)N=C(S2)Nc3ccc(cc3)Cl
InChi [?]:
InChI=1/C17H13ClN2OS/c1-11-4-2-3-5-12(11)10-15-16(21)20-17(22-15)19-14-8-6-13(18)7-9-14/h2-10H,1H3,(H,19,20,21)
InChi Info:
AuxInfo=1/1/N:1,4,5,3,6,18,20,17,21,8,2,7,19,16,9,10,13,22,15,12,11,14/E:(6,7)(8,9)/rA:22nCCCCCCCCCCONCSNCCCCCCCl/rB:s1;s2;d3;s4;d5;d2s6;s7;w8;s9;d10;s10;d12;s9s13;s13;s15;s16;d17;s18;d19;d16s20;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H13ClN2OS |
All Atoms: | 35 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.0287 |
Area: | 517.658 |
Solvation: | -1.91271 |
Coulombic: | -30.9468 |
Bond Count [?]
All: | 24 |
Single: | 15 |
Double: | 9 |
Rotors: | 3 |
Chiral: | 1 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 328.817 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.41 |
LogP (Chemaxon): | 5.19 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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