2-bromo-N-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-5-iodobenzamide

C13H12BrIN2OS — CID 114027614

IUPAC2-bromo-N-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-5-iodobenzamide
SMILESCCc1nc(NC(=O)c2cc(I)ccc2Br)sc1C
InChIInChI=1S/C13H12BrIN2OS/c1-3-11-7(2)19-13(16-11)17-12(18)9-6-8(15)4-5-10(9)14/h4-6H,3H2,1-2H3,(H,16,17,18)
InChIKeyBETCGIKVLKKFOI-UHFFFAOYSA-N
MW451.13 g/mol
LogP4.63
Rot. Bonds3

About 2-bromo-N-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-5-iodobenzamide

2-bromo-N-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-5-iodobenzamide (PubChem CID 114027614) has the molecular formula C13H12BrIN2OS and a molecular weight of 451.13 g/mol. Its IUPAC name is 2-bromo-N-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-5-iodobenzamide.

Molecular Properties

Compound Name2-bromo-N-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-5-iodobenzamide
PubChem CID114027614
Molecular FormulaC13H12BrIN2OS
Molecular Weight451.13 g/mol
Exact Mass449.89
IUPAC Name2-bromo-N-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-5-iodobenzamide
SMILESCCc1nc(NC(=O)c2cc(I)ccc2Br)sc1C
InChIInChI=1S/C13H12BrIN2OS/c1-3-11-7(2)19-13(16-11)17-12(18)9-6-8(15)4-5-10(9)14/h4-6H,3H2,1-2H3,(H,16,17,18)
InChIKeyBETCGIKVLKKFOI-UHFFFAOYSA-N
XLogP4.63
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.13
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-2-iodobenzamide
CID 47047644
4-bromo-N-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-2-methoxybenzamide
CID 78987642
N-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-2,3-dihydroxybenzamide
CID 114344083
2,4-diamino-N-(4-ethyl-5-methyl-1,3-thiazol-2-yl)benzamide
CID 61472147
2-bromo-N-(4-ethyl-1H-pyrazol-5-yl)-5-iodobenzamide
CID 113364233
2-bromo-N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-5-iodobenzamide
CID 103993871
4-(ethylamino)-N-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-6-methylpyridine-3-carboxamide
CID 81238640
3-chloro-N-(4-ethyl-5-methyl-1,3-thiazol-2-yl)pyridine-4-carboxamide
CID 66484720
3-amino-N-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-2-methylbenzamide
CID 61471793
5-chloro-N-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-2-hydrazinylbenzamide
CID 62244060
4-acetyl-N-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-2-fluorobenzamide
CID 75400993
2-amino-N-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-4-methoxybenzamide
CID 115413037

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-5-iodobenzamide?
The IUPAC name of 2-bromo-N-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-5-iodobenzamide (CID 114027614) is 2-bromo-N-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-5-iodobenzamide.
What is the SMILES notation for 2-bromo-N-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-5-iodobenzamide?
The canonical SMILES for 2-bromo-N-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-5-iodobenzamide is CCc1nc(NC(=O)c2cc(I)ccc2Br)sc1C.
What is the InChIKey of 2-bromo-N-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-5-iodobenzamide?
The InChIKey is BETCGIKVLKKFOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrIN2OS/c1-3-11-7(2)19-13(16-11)17-12(18)9-6-8(15)4-5-10(9)14/h4-6H,3H2,1-2H3,(H,16,17,18).
What are the key properties of 2-bromo-N-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-5-iodobenzamide?
2-bromo-N-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-5-iodobenzamide has a molecular weight of 451.13 g/mol, XLogP of 4.63, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-5-iodobenzamide is sourced from PubChem (CID 114027614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).