[3-[4-[N'-(naphthalene-1-carbonyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate

C23H21N3O6S — CID 18423272

IUPAC[3-[4-[N'-(naphthalene-1-carbonyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OCC1CN(c2ccc(/C(N)=N/C(=O)c3cccc4ccccc34)cc2)C(=O)O1
InChIInChI=1S/C23H21N3O6S/c1-33(29,30)31-14-18-13-26(23(28)32-18)17-11-9-16(10-12-17)21(24)25-22(27)20-8-4-6-15-5-2-3-7-19(15)20/h2-12,18H,13-14H2,1H3,(H2,24,25,27)
InChIKeyPMIQBANJPGQQRD-UHFFFAOYSA-N
MW467.50 g/mol
LogP2.69
Rot. Bonds6

About [3-[4-[N'-(naphthalene-1-carbonyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate

[3-[4-[N'-(naphthalene-1-carbonyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate (PubChem CID 18423272) has the molecular formula C23H21N3O6S and a molecular weight of 467.50 g/mol. Its IUPAC name is [3-[4-[N'-(naphthalene-1-carbonyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[3-[4-[N'-(naphthalene-1-carbonyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate
PubChem CID18423272
Molecular FormulaC23H21N3O6S
Molecular Weight467.50 g/mol
Exact Mass467.12
IUPAC Name[3-[4-[N'-(naphthalene-1-carbonyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OCC1CN(c2ccc(/C(N)=N/C(=O)c3cccc4ccccc34)cc2)C(=O)O1
InChIInChI=1S/C23H21N3O6S/c1-33(29,30)31-14-18-13-26(23(28)32-18)17-11-9-16(10-12-17)21(24)25-22(27)20-8-4-6-15-5-2-3-7-19(15)20/h2-12,18H,13-14H2,1H3,(H2,24,25,27)
InChIKeyPMIQBANJPGQQRD-UHFFFAOYSA-N
XLogP2.69
TPSA128.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.50
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[4-[N'-(naphthalene-1-carbonyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate?
The IUPAC name of [3-[4-[N'-(naphthalene-1-carbonyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate (CID 18423272) is [3-[4-[N'-(naphthalene-1-carbonyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate.
What is the SMILES notation for [3-[4-[N'-(naphthalene-1-carbonyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate?
The canonical SMILES for [3-[4-[N'-(naphthalene-1-carbonyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate is CS(=O)(=O)OCC1CN(c2ccc(/C(N)=N/C(=O)c3cccc4ccccc34)cc2)C(=O)O1.
What is the InChIKey of [3-[4-[N'-(naphthalene-1-carbonyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate?
The InChIKey is PMIQBANJPGQQRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O6S/c1-33(29,30)31-14-18-13-26(23(28)32-18)17-11-9-16(10-12-17)21(24)25-22(27)20-8-4-6-15-5-2-3-7-19(15)20/h2-12,18H,13-14H2,1H3,(H2,24,25,27).
What are the key properties of [3-[4-[N'-(naphthalene-1-carbonyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate?
[3-[4-[N'-(naphthalene-1-carbonyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate has a molecular weight of 467.50 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[N'-(naphthalene-1-carbonyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate is sourced from PubChem (CID 18423272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).