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Chemical ID: 6008678
Chemical ID:
6008678
Name [?]:
4-bromo-N-ethyl-N-(thiazol-2-ylcarbamoylmethyl)benzamide
SMILES [?]:
CCN(CC(=O)Nc1nccs1)C(=O)c2ccc(cc2)Br
InChi [?]:
InChI=1/C14H14BrN3O2S/c1-2-18(9-12(19)17-14-16-7-8-21-14)13(20)10-3-5-11(15)6-4-10/h3-8H,2,9H2,1H3,(H,16,17,19)
InChi Info:
AuxInfo=1/1/N:1,2,16,20,17,19,10,11,4,15,18,5,13,8,21,9,7,3,6,14,12/E:(3,4)(5,6)/rA:21nCCNCCONCNCCSCOCCCCCCBr/rB:s1;s2;s3;s4;d5;s5;s7;d8;s9;d10;s8s11;s3;d13;s13;s15;d16;s17;d18;d15s19;s18;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H14BrN3O2S |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.64552 |
Area: | 508.719 |
Solvation: | -4.07245 |
Coulombic: | -42.3954 |
Bond Count [?]
All: | 22 |
Single: | 15 |
Double: | 7 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 368.25 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 2.1 |
LogP (Chemaxon): | 2.67 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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