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Chemical ID: 6575636
Chemical ID:
6575636
Name [?]:
5-[(4-chlorophenyl)methylene]-2-(p-tolylamino)thiazol-4-one
SMILES [?]:
Cc1ccc(cc1)NC2=NC(=O)C(=Cc3ccc(cc3)Cl)S2
InChi [?]:
InChI=1/C17H13ClN2OS/c1-11-2-8-14(9-3-11)19-17-20-16(21)15(22-17)10-12-4-6-13(18)7-5-12/h2-10H,1H3,(H,19,20,21)
InChi Info:
AuxInfo=1/1/N:1,3,7,16,20,17,19,4,6,14,2,15,18,5,13,11,9,21,8,10,12,22/E:(2,3)(4,5)(6,7)(8,9)/rA:22nCCCCCCCNCNCOCCCCCCCCClS/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s10;d11;s11;w13;s14;s15;d16;s17;d18;d15s19;s18;s9s13;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H13ClN2OS |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.1091 |
Area: | 520.127 |
Solvation: | -1.89412 |
Coulombic: | -31.0403 |
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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