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Chemical ID: 6646231
Chemical ID:
6646231
Name [?]:
N-benzylideneamino-4-(4-methoxyphenyl)-3H-thiazol-2-imine
SMILES [?]:
COc1ccc(cc1)c2csc(=NN=Cc3ccccc3)[nH]2
InChi [?]:
InChI=1/C17H15N3OS/c1-21-15-9-7-14(8-10-15)16-12-22-17(19-16)20-18-11-13-5-3-2-4-6-13/h2-12H,1H3,(H,19,20)
InChi Info:
AuxInfo=1/1/N:1,19,18,20,17,21,5,7,4,8,15,10,16,6,3,9,12,14,22,13,2,11/E:(3,4)(5,6)(7,8)(9,10)/rA:22nCOCCCCCCCCSCNNCCCCCCCN/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s10;s11;w12;s13;w14;s15;s16;d17;s18;d19;d16s20;s9s12;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H15N3OS |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.75237 |
Area: | 520.688 |
Solvation: | -3.26483 |
Coulombic: | -25.3943 |
Bond Count [?]
All: | 24 |
Single: | 15 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 2 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 309.387 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 5.72 |
LogP (Chemaxon): | 3.63 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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