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Chemical ID: 4335611
Chemical ID:
4335611
Name [?]:
2-(3-chloro-4-methyl-phenyl)amino-5-[(4-chlorophenyl)methylene]thiazol-4-one
SMILES [?]:
Cc1ccc(cc1Cl)NC2=NC(=O)C(=Cc3ccc(cc3)Cl)S2
InChi [?]:
InChI=1/C17H12Cl2N2OS/c1-10-2-7-13(9-14(10)19)20-17-21-16(22)15(23-17)8-11-3-5-12(18)6-4-11/h2-9H,1H3,(H,20,21,22)
InChi Info:
AuxInfo=1/1/N:1,3,17,21,18,20,4,15,6,2,16,19,5,7,14,12,10,22,8,9,11,13,23/E:(3,4)(5,6)/rA:23nCCCCCCCClNCNCOCCCCCCCCClS/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;s9;d10;s11;d12;s12;w14;s15;s16;d17;s18;d19;d16s20;s19;s10s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H12Cl2N2OS |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.9235 |
Area: | 549.777 |
Solvation: | -1.82096 |
Coulombic: | -31.273 |
Bond Count [?]
All: | 25 |
Single: | 16 |
Double: | 9 |
Rotors: | 3 |
Chiral: | 1 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 363.261 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.82 |
LogP (Chemaxon): | 5.71 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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