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Chemical ID: 7027160
Chemical ID:
7027160
Name [?]:
N-[(4-chlorophenyl)methyleneamino]-4-(4-pyrrolidin-1-ylsulfonylphenyl)-thiazol-2-amine
SMILES [?]:
c1cc(ccc1C=NNc2nc(cs2)c3ccc(cc3)S(=O)(=O)N4CCCC4)Cl
InChi [?]:
InChI=1/C20H19ClN4O2S2/c21-17-7-3-15(4-8-17)13-22-24-20-23-19(14-28-20)16-5-9-18(10-6-16)29(26,27)25-11-1-2-12-25/h3-10,13-14H,1-2,11-12H2,(H,23,24)
InChi Info:
AuxInfo=1/1/N:26,27,1,5,16,20,2,4,17,19,25,28,7,13,6,15,3,18,12,10,29,8,11,9,24,22,23,14,21/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(26,27)/CRV:29.6/rA:29nCCCCCCCNNCNCCSCCCCCCSOONCCCCCl/rB:s1;d2;s3;d4;d1s5;s6;w7;s8;s9;d10;s11;d12;s10s13;s12;s15;d16;s17;d18;d15s19;s18;d21;d21;s21;s24;s25;s26;s24s27;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H19ClN4O2S2 |
All Atoms: | 48 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.3301 |
Area: | 670.111 |
Solvation: | -3.42267 |
Coulombic: | -25.2244 |
Bond Count [?]
All: | 32 |
Single: | 21 |
Double: | 11 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 446.975 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 5.39 |
LogP (Chemaxon): | 5.12 |
Name Annotations
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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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