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Chemical ID: 5191161
Chemical ID:
5191161
Name [?]:
4-chloro-N-[5-[(4-chlorophenyl)methyl]thiazol-2-yl]-butanamide
SMILES [?]:
c1cc(ccc1Cc2cnc(s2)NC(=O)CCCCl)Cl
InChi [?]:
InChI=1/C14H14Cl2N2OS/c15-7-1-2-13(19)18-14-17-9-12(20-14)8-10-3-5-11(16)6-4-10/h3-6,9H,1-2,7-8H2,(H,17,18,19)
InChi Info:
AuxInfo=1/1/N:17,16,1,5,2,4,18,7,9,6,3,8,14,11,19,20,10,13,15,12/E:(3,4)(5,6)/rA:20nCCCCCCCCCNCSNCOCCCClCl/rB:s1;d2;s3;d4;d1s5;s6;s7;d8;s9;d10;s8s11;s11;s13;d14;s14;s16;s17;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H14Cl2N2OS |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.1329 |
Area: | 545.982 |
Solvation: | -3.51666 |
Coulombic: | -25.9907 |
Bond Count [?]
All: | 21 |
Single: | 15 |
Double: | 6 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 329.245 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 2.8 |
LogP (Chemaxon): | 3.86 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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