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Chemical ID: 5517562
Chemical ID:
5517562
Name [?]:
N-[5-[(2,3-dichlorophenyl)methyl]thiazol-2-yl]-3,3-diphenyl-propanamide
SMILES [?]:
c1ccc(cc1)C(CC(=O)Nc2ncc(s2)Cc3cccc(c3Cl)Cl)c4ccccc4
InChi [?]:
InChI=1/C25H20Cl2N2OS/c26-22-13-7-12-19(24(22)27)14-20-16-28-25(31-20)29-23(30)15-21(17-8-3-1-4-9-17)18-10-5-2-6-11-18/h1-13,16,21H,14-15H2,(H,28,29,30)
InChi Info:
AuxInfo=1/1/N:1,29,2,6,28,30,20,3,5,27,31,19,21,17,8,14,4,26,18,15,7,22,9,23,12,25,24,13,11,10,16/E:(1,2)(3,4,5,6)(8,9,10,11)(17,18)/rA:31nCCCCCCCCCONCNCCSCCCCCCCClClCCCCCC/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;d9;s9;s11;d12;s13;d14;s12s15;s15;s17;s18;d19;s20;d21;d18s22;s23;s22;s7;s26;d27;s28;d29;d26s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H20Cl2N2OS |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.1473 |
Area: | 683.536 |
Solvation: | -3.94112 |
Coulombic: | -29.27 |
Bond Count [?]
All: | 34 |
Single: | 22 |
Double: | 12 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 467.411 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 5.66 |
LogP (Chemaxon): | 7.14 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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