methyl 6-[(4-bromo-N-(1,1-dihydroxy-1,4-thiazinane-4-carbonyl)anilino)methyl]pyridine-3-carboxylate

C19H22BrN3O5S — CID 154989788

IUPACmethyl 6-[(4-bromo-N-(1,1-dihydroxy-1,4-thiazinane-4-carbonyl)anilino)methyl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(CN(C(=O)N2CCS(O)(O)CC2)c2ccc(Br)cc2)nc1
InChIInChI=1S/C19H22BrN3O5S/c1-28-18(24)14-2-5-16(21-12-14)13-23(17-6-3-15(20)4-7-17)19(25)22-8-10-29(26,27)11-9-22/h2-7,12,26-27H,8-11,13H2,1H3
InChIKeyVYVBOEAESCSKHX-UHFFFAOYSA-N
MW484.37 g/mol
LogP3.82
Rot. Bonds4

About methyl 6-[(4-bromo-N-(1,1-dihydroxy-1,4-thiazinane-4-carbonyl)anilino)methyl]pyridine-3-carboxylate

methyl 6-[(4-bromo-N-(1,1-dihydroxy-1,4-thiazinane-4-carbonyl)anilino)methyl]pyridine-3-carboxylate (PubChem CID 154989788) has the molecular formula C19H22BrN3O5S and a molecular weight of 484.37 g/mol. Its IUPAC name is methyl 6-[(4-bromo-N-(1,1-dihydroxy-1,4-thiazinane-4-carbonyl)anilino)methyl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[(4-bromo-N-(1,1-dihydroxy-1,4-thiazinane-4-carbonyl)anilino)methyl]pyridine-3-carboxylate
PubChem CID154989788
Molecular FormulaC19H22BrN3O5S
Molecular Weight484.37 g/mol
Exact Mass483.05
IUPAC Namemethyl 6-[(4-bromo-N-(1,1-dihydroxy-1,4-thiazinane-4-carbonyl)anilino)methyl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(CN(C(=O)N2CCS(O)(O)CC2)c2ccc(Br)cc2)nc1
InChIInChI=1S/C19H22BrN3O5S/c1-28-18(24)14-2-5-16(21-12-14)13-23(17-6-3-15(20)4-7-17)19(25)22-8-10-29(26,27)11-9-22/h2-7,12,26-27H,8-11,13H2,1H3
InChIKeyVYVBOEAESCSKHX-UHFFFAOYSA-N
XLogP3.82
TPSA103.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.37
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 6-[(4-bromo-N-(1,1-dihydroxy-1,4-thiazinane-4-carbonyl)anilino)methyl]pyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[(4-bromo-N-(1,1-dihydroxy-1,4-thiazinane-4-carbonyl)anilino)methyl]pyridine-3-carboxylate?
The IUPAC name of methyl 6-[(4-bromo-N-(1,1-dihydroxy-1,4-thiazinane-4-carbonyl)anilino)methyl]pyridine-3-carboxylate (CID 154989788) is methyl 6-[(4-bromo-N-(1,1-dihydroxy-1,4-thiazinane-4-carbonyl)anilino)methyl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[(4-bromo-N-(1,1-dihydroxy-1,4-thiazinane-4-carbonyl)anilino)methyl]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-[(4-bromo-N-(1,1-dihydroxy-1,4-thiazinane-4-carbonyl)anilino)methyl]pyridine-3-carboxylate is COC(=O)c1ccc(CN(C(=O)N2CCS(O)(O)CC2)c2ccc(Br)cc2)nc1.
What is the InChIKey of methyl 6-[(4-bromo-N-(1,1-dihydroxy-1,4-thiazinane-4-carbonyl)anilino)methyl]pyridine-3-carboxylate?
The InChIKey is VYVBOEAESCSKHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrN3O5S/c1-28-18(24)14-2-5-16(21-12-14)13-23(17-6-3-15(20)4-7-17)19(25)22-8-10-29(26,27)11-9-22/h2-7,12,26-27H,8-11,13H2,1H3.
What are the key properties of methyl 6-[(4-bromo-N-(1,1-dihydroxy-1,4-thiazinane-4-carbonyl)anilino)methyl]pyridine-3-carboxylate?
methyl 6-[(4-bromo-N-(1,1-dihydroxy-1,4-thiazinane-4-carbonyl)anilino)methyl]pyridine-3-carboxylate has a molecular weight of 484.37 g/mol, XLogP of 3.82, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(4-bromo-N-(1,1-dihydroxy-1,4-thiazinane-4-carbonyl)anilino)methyl]pyridine-3-carboxylate is sourced from PubChem (CID 154989788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).