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Chemical ID: 7027048
Chemical ID:
7027048
Name [?]:
3-cyclohexyl-N-phenyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)-thiazol-2-imine
SMILES [?]:
c1ccc(cc1)N=c2n(c(cs2)c3ccc(cc3)S(=O)(=O)N4CCCC4)C5CCCCC5
InChi [?]:
InChI=1/C25H29N3O2S2/c29-32(30,27-17-7-8-18-27)23-15-13-20(14-16-23)24-19-31-25(26-21-9-3-1-4-10-21)28(24)22-11-5-2-6-12-22/h1,3-4,9-10,13-16,19,22H,2,5-8,11-12,17-18H2
InChi Info:
AuxInfo=1/0/N:1,30,2,6,29,31,24,25,3,5,28,32,14,18,15,17,23,26,11,13,4,27,16,10,8,7,22,9,20,21,12,19/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(29,30)/CRV:32.6/rA:32nCCCCCCNCNCCSCCCCCCSOONCCCCCCCCCC/rB:s1;d2;s3;d4;d1s5;s4;w7;s8;s9;d10;s8s11;s10;s13;d14;s15;d16;d13s17;s16;d19;d19;s19;s22;s23;s24;s22s25;s9;s27;s28;s29;s30;s27s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H29N3O2S2 |
All Atoms: | 61 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.6826 |
Area: | 619.395 |
Solvation: | -2.80229 |
Coulombic: | -23.1704 |
Bond Count [?]
All: | 36 |
Single: | 26 |
Double: | 10 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 467.649 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 6.17 |
LogP (Chemaxon): | 6.16 |
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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