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Chemical ID: 4204548
Chemical ID:
4204548
Name [?]:
2-iodo-N-[5-(p-tolylmethyl)thiazol-2-yl]-benzamide
SMILES [?]:
Cc1ccc(cc1)Cc2cnc(s2)NC(=O)c3ccccc3I
InChi [?]:
InChI=1/C18H15IN2OS/c1-12-6-8-13(9-7-12)10-14-11-20-18(23-14)21-17(22)15-4-2-3-5-16(15)19/h2-9,11H,10H2,1H3,(H,20,21,22)
InChi Info:
AuxInfo=1/1/N:1,19,20,18,21,3,7,4,6,8,10,2,5,9,17,22,15,12,23,11,14,16,13/E:(6,7)(8,9)/rA:23nCCCCCCCCCCNCSNCOCCCCCCI/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s10;d11;s9s12;s12;s14;d15;s15;s17;d18;s19;d20;d17s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H15IN2OS |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.9175 |
Area: | 556.392 |
Solvation: | -2.99227 |
Coulombic: | -28.126 |
Bond Count [?]
All: | 25 |
Single: | 16 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 434.295 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 4.45 |
LogP (Chemaxon): | 5.5 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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