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Chemical ID: 7074100
Chemical ID:
7074100
Name [?]:
N-[(2,4-dichlorophenyl)methyleneamino]-4-(3-pyrrolidin-1-ylsulfonylphenyl)-thiazol-2-amine
SMILES [?]:
c1cc(cc(c1)S(=O)(=O)N2CCCC2)c3csc(n3)NN=Cc4ccc(cc4Cl)Cl
InChi [?]:
InChI=1/C20H18Cl2N4O2S2/c21-16-7-6-15(18(22)11-16)12-23-25-20-24-19(13-29-20)14-4-3-5-17(10-14)30(27,28)26-8-1-2-9-26/h3-7,10-13H,1-2,8-9H2,(H,24,25)
InChi Info:
AuxInfo=1/1/N:12,13,1,2,6,24,25,11,14,4,27,22,16,3,23,26,5,28,15,18,30,29,21,19,20,10,8,9,17,7/E:(1,2)(8,9)(27,28)/CRV:30.6/rA:30nCCCCCCSOONCCCCCCSCNNNCCCCCCCClCl/rB:s1;d2;s3;d4;d1s5;s5;d7;d7;s7;s10;s11;s12;s10s13;s3;d15;s16;s17;s15d18;s18;s20;w21;s22;s23;d24;s25;d26;d23s27;s28;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H18Cl2N4O2S2 |
All Atoms: | 48 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 14.1336 |
Area: | 697.532 |
Solvation: | -3.30468 |
Coulombic: | -25.1835 |
Bond Count [?]
All: | 33 |
Single: | 22 |
Double: | 11 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 481.42 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 6.02 |
LogP (Chemaxon): | 5.64 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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