methyl 6-[(6-bromo-2-oxo-1,3-benzothiazol-3-yl)methyl]pyridine-3-carboxylate

C15H11BrN2O3S — CID 155348274

IUPACmethyl 6-[(6-bromo-2-oxo-1,3-benzothiazol-3-yl)methyl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(Cn2c(=O)sc3cc(Br)ccc32)nc1
InChIInChI=1S/C15H11BrN2O3S/c1-21-14(19)9-2-4-11(17-7-9)8-18-12-5-3-10(16)6-13(12)22-15(18)20/h2-7H,8H2,1H3
InChIKeyIVBAFVQJMUKDMZ-UHFFFAOYSA-N
MW379.24 g/mol
LogP3.06
Rot. Bonds3

About methyl 6-[(6-bromo-2-oxo-1,3-benzothiazol-3-yl)methyl]pyridine-3-carboxylate

methyl 6-[(6-bromo-2-oxo-1,3-benzothiazol-3-yl)methyl]pyridine-3-carboxylate (PubChem CID 155348274) has the molecular formula C15H11BrN2O3S and a molecular weight of 379.24 g/mol. Its IUPAC name is methyl 6-[(6-bromo-2-oxo-1,3-benzothiazol-3-yl)methyl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[(6-bromo-2-oxo-1,3-benzothiazol-3-yl)methyl]pyridine-3-carboxylate
PubChem CID155348274
Molecular FormulaC15H11BrN2O3S
Molecular Weight379.24 g/mol
Exact Mass377.97
IUPAC Namemethyl 6-[(6-bromo-2-oxo-1,3-benzothiazol-3-yl)methyl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(Cn2c(=O)sc3cc(Br)ccc32)nc1
InChIInChI=1S/C15H11BrN2O3S/c1-21-14(19)9-2-4-11(17-7-9)8-18-12-5-3-10(16)6-13(12)22-15(18)20/h2-7H,8H2,1H3
InChIKeyIVBAFVQJMUKDMZ-UHFFFAOYSA-N
XLogP3.06
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.24
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 6-[[6-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]-2-oxo-1,3-benzothiazol-3-yl]methyl]pyridine-3-carboxylate
CID 155348272
methyl 6-[(5-bromo-2-cyclopropyl-6-oxopyrimidin-1-yl)methyl]pyridine-3-carboxylate
CID 178112022
ethane;methyl 6-(bromomethyl)pyridine-3-carboxylate
CID 142289362
methyl 6-[(5-bromo-3-nitro-1,2,4-triazol-1-yl)methyl]pyridine-3-carboxylate
CID 103098311
methyl 6-(chloromethyl)pyridine-3-carboxylate
CID 15331516
butyl 2-(6-bromo-2-oxo-1,3-benzothiazol-3-yl)acetate
CID 4191622
methyl 2-[6-bromo-2-(3,4-dimethoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4080596
methyl 2-(4-bromobenzoyl)imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate
CID 5103871
methyl 6-[(5-phenyltetrazol-2-yl)methyl]pyridine-3-carboxylate
CID 162443610
methyl 6-[(5-bromo-2-hydroxyphenyl)methyl-ethylamino]pyridine-3-carboxylate
CID 11728230
pentyl 2-(6-bromo-2-oxo-1,3-benzothiazol-3-yl)acetate
CID 3356252
methyl 4-[(5-bromo-2-pyridinyl)methoxy]benzoate
CID 104795982

Frequently Asked Questions

What is the IUPAC name of methyl 6-[(6-bromo-2-oxo-1,3-benzothiazol-3-yl)methyl]pyridine-3-carboxylate?
The IUPAC name of methyl 6-[(6-bromo-2-oxo-1,3-benzothiazol-3-yl)methyl]pyridine-3-carboxylate (CID 155348274) is methyl 6-[(6-bromo-2-oxo-1,3-benzothiazol-3-yl)methyl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[(6-bromo-2-oxo-1,3-benzothiazol-3-yl)methyl]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-[(6-bromo-2-oxo-1,3-benzothiazol-3-yl)methyl]pyridine-3-carboxylate is COC(=O)c1ccc(Cn2c(=O)sc3cc(Br)ccc32)nc1.
What is the InChIKey of methyl 6-[(6-bromo-2-oxo-1,3-benzothiazol-3-yl)methyl]pyridine-3-carboxylate?
The InChIKey is IVBAFVQJMUKDMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrN2O3S/c1-21-14(19)9-2-4-11(17-7-9)8-18-12-5-3-10(16)6-13(12)22-15(18)20/h2-7H,8H2,1H3.
What are the key properties of methyl 6-[(6-bromo-2-oxo-1,3-benzothiazol-3-yl)methyl]pyridine-3-carboxylate?
methyl 6-[(6-bromo-2-oxo-1,3-benzothiazol-3-yl)methyl]pyridine-3-carboxylate has a molecular weight of 379.24 g/mol, XLogP of 3.06, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(6-bromo-2-oxo-1,3-benzothiazol-3-yl)methyl]pyridine-3-carboxylate is sourced from PubChem (CID 155348274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).