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Chemical ID: 6314588
Chemical ID:
6314588
Name [?]:
N-(3,4-dimethylphenyl)-3-ethyl-4-[4-(1-piperidylsulfonyl)phenyl]-thiazol-2-imine
SMILES [?]:
CCn1c(csc1=Nc2ccc(c(c2)C)C)c3ccc(cc3)S(=O)(=O)N4CCCCC4
InChi [?]:
InChI=1/C24H29N3O2S2/c1-4-27-23(17-30-24(27)25-21-11-8-18(2)19(3)16-21)20-9-12-22(13-10-20)31(28,29)26-14-6-5-7-15-26/h8-13,16-17H,4-7,14-15H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,16,15,2,29,28,30,11,18,22,10,19,21,27,31,14,5,12,13,17,9,20,4,7,8,26,3,24,25,6,23/E:(6,7)(9,10)(12,13)(14,15)(28,29)/CRV:31.6/rA:31nCCNCCSCNCCCCCCCCCCCCCCSOONCCCCC/rB:s1;s2;s3;d4;s5;s3s6;w7;s8;s9;d10;s11;d12;d9s13;s13;s12;s4;s17;d18;s19;d20;d17s21;s20;d23;d23;s23;s26;s27;s28;s29;s26s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H29N3O2S2 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.4415 |
Area: | 649.083 |
Solvation: | -2.7856 |
Coulombic: | -22.0899 |
Bond Count [?]
All: | 34 |
Single: | 24 |
Double: | 10 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 455.638 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 6.0 |
LogP (Chemaxon): | 6.25 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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