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Chemical ID: 5616817
Chemical ID:
5616817
Name [?]:
N-[4-(4-bromophenyl)thiazol-2-yl]-4-cyano-benzamide
SMILES [?]:
c1cc(ccc1C#N)C(=O)Nc2nc(cs2)c3ccc(cc3)Br
InChi [?]:
InChI=1/C17H10BrN3OS/c18-14-7-5-12(6-8-14)15-10-23-17(20-15)21-16(22)13-3-1-11(9-19)2-4-13/h1-8,10H,(H,20,21,22)
InChi Info:
AuxInfo=1/1/N:1,5,2,4,18,22,19,21,7,15,6,17,3,20,14,9,12,23,8,13,11,10,16/E:(1,2)(3,4)(5,6)(7,8)/rA:23nCCCCCCCNCONCNCCSCCCCCCBr/rB:s1;d2;s3;d4;d1s5;s6;t7;s3;d9;s9;s11;d12;s13;d14;s12s15;s14;s17;d18;s19;d20;d17s21;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H10BrN3OS |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.0629 |
Area: | 552.143 |
Solvation: | -2.74068 |
Coulombic: | -32.2759 |
Bond Count [?]
All: | 25 |
Single: | 15 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 384.251 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.35 |
LogP (Chemaxon): | 5.05 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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