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Chemical ID: 5269983
Chemical ID:
5269983
Name [?]:
2-(4-chlorophenyl)amino-5-[(1-methylpyrrol-2-yl)methylene]thiazol-4-one
SMILES [?]:
Cn1cccc1C=C2C(=O)N=C(S2)Nc3ccc(cc3)Cl
InChi [?]:
InChI=1/C15H12ClN3OS/c1-19-8-2-3-12(19)9-13-14(20)18-15(21-13)17-11-6-4-10(16)5-7-11/h2-9H,1H3,(H,17,18,20)
InChi Info:
AuxInfo=1/1/N:1,4,5,17,19,16,20,3,7,18,15,6,8,9,12,21,14,11,2,10,13/E:(4,5)(6,7)/rA:21nCNCCCCCCCONCSNCCCCCCCl/rB:s1;s2;d3;s4;s2d5;s6;w7;s8;d9;s9;d11;s8s12;s12;s14;s15;d16;s17;d18;d15s19;s18;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H12ClN3OS |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.99747 |
Area: | 495.856 |
Solvation: | -2.39892 |
Coulombic: | -34.1244 |
Bond Count [?]
All: | 23 |
Single: | 15 |
Double: | 8 |
Rotors: | 3 |
Chiral: | 1 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 317.794 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 3.09 |
LogP (Chemaxon): | 3.74 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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