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Chemical ID: 5221372
Chemical ID:
5221372
Name [?]:
4-(2-benzyl-5-methyl-thiazol-4-yl)aniline
SMILES [?]:
Cc1c(nc(s1)Cc2ccccc2)c3ccc(cc3)N
InChi [?]:
InChI=1/C17H16N2S/c1-12-17(14-7-9-15(18)10-8-14)19-16(20-12)11-13-5-3-2-4-6-13/h2-10H,11,18H2,1H3
InChi Info:
AuxInfo=1/0/N:1,11,10,12,9,13,15,19,16,18,7,2,8,14,17,5,3,20,4,6/E:(3,4)(5,6)(7,8)(9,10)/rA:20nCCCNCSCCCCCCCCCCCCCN/rB:s1;d2;s3;d4;s2s5;s5;s7;s8;d9;s10;d11;d8s12;s3;s14;d15;s16;d17;d14s18;s17;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H16N2S |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.4434 |
Area: | 484.4 |
Solvation: | -1.66657 |
Coulombic: | -24.655 |
Bond Count [?]
All: | 22 |
Single: | 14 |
Double: | 8 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 280.388 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 1 |
XLogP: | 3.28 |
LogP (Chemaxon): | 3.82 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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