methyl 2-(6-bromo-3-pyridinyl)-1,3-thiazole-4-carboxylate

C10H7BrN2O2S — CID 169498453

IUPACmethyl 2-(6-bromo-3-pyridinyl)-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1csc(-c2ccc(Br)nc2)n1
InChIInChI=1S/C10H7BrN2O2S/c1-15-10(14)7-5-16-9(13-7)6-2-3-8(11)12-4-6/h2-5H,1H3
InChIKeyRHIBNJZOIZVFRL-UHFFFAOYSA-N
MW299.15 g/mol
LogP2.75
Rot. Bonds2

About methyl 2-(6-bromo-3-pyridinyl)-1,3-thiazole-4-carboxylate

methyl 2-(6-bromo-3-pyridinyl)-1,3-thiazole-4-carboxylate (PubChem CID 169498453) has the molecular formula C10H7BrN2O2S and a molecular weight of 299.15 g/mol. Its IUPAC name is methyl 2-(6-bromo-3-pyridinyl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-(6-bromo-3-pyridinyl)-1,3-thiazole-4-carboxylate
PubChem CID169498453
Molecular FormulaC10H7BrN2O2S
Molecular Weight299.15 g/mol
Exact Mass297.94
IUPAC Namemethyl 2-(6-bromo-3-pyridinyl)-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1csc(-c2ccc(Br)nc2)n1
InChIInChI=1S/C10H7BrN2O2S/c1-15-10(14)7-5-16-9(13-7)6-2-3-8(11)12-4-6/h2-5H,1H3
InChIKeyRHIBNJZOIZVFRL-UHFFFAOYSA-N
XLogP2.75
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.15
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazole-4-carboxylate
CID 166448386
methyl 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate
CID 67325329
methyl 2-(4-bromo-3-chlorophenyl)-1,3-thiazole-4-carboxylate
CID 103372618
ethyl 2-(6-methyl-3-pyridinyl)-1,3-thiazole-4-carboxylate
CID 104822748
methyl 2-(3-propoxyphenyl)-1,3-thiazole-4-carboxylate
CID 113306348
methyl 5-(6-methoxycarbonyl-3-pyridinyl)pyridine-2-carboxylate
CID 46738787
methyl 2-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)-1,3-thiazole-4-carboxylate
CID 163359620
methyl 2-[4-bromo-2-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate
CID 115422554
methyl 2-naphthalen-1-yl-1,3-thiazole-4-carboxylate
CID 113306366
methyl 2-(2-ethylphenyl)-1,3-thiazole-4-carboxylate
CID 115422199
methyl 2-(1H-pyrrol-2-yl)-1,3-thiazole-4-carboxylate
CID 136984627
methyl 2-(3-phenylmethoxyphenyl)-1,3-thiazole-4-carboxylate
CID 169498475

Frequently Asked Questions

What is the IUPAC name of methyl 2-(6-bromo-3-pyridinyl)-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-(6-bromo-3-pyridinyl)-1,3-thiazole-4-carboxylate (CID 169498453) is methyl 2-(6-bromo-3-pyridinyl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-(6-bromo-3-pyridinyl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-(6-bromo-3-pyridinyl)-1,3-thiazole-4-carboxylate is COC(=O)c1csc(-c2ccc(Br)nc2)n1.
What is the InChIKey of methyl 2-(6-bromo-3-pyridinyl)-1,3-thiazole-4-carboxylate?
The InChIKey is RHIBNJZOIZVFRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrN2O2S/c1-15-10(14)7-5-16-9(13-7)6-2-3-8(11)12-4-6/h2-5H,1H3.
What are the key properties of methyl 2-(6-bromo-3-pyridinyl)-1,3-thiazole-4-carboxylate?
methyl 2-(6-bromo-3-pyridinyl)-1,3-thiazole-4-carboxylate has a molecular weight of 299.15 g/mol, XLogP of 2.75, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(6-bromo-3-pyridinyl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 169498453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).