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

C22H25N3O9S — CID 22435147

IUPAC[2-oxo-3-[4-[N'-(2,3,4-trimethoxybenzoyl)carbamimidoyl]phenyl]-1,3-oxazolidin-5-yl]methyl methanesulfonate
SMILESCOc1ccc(C(=O)/N=C(\N)c2ccc(N3CC(COS(C)(=O)=O)OC3=O)cc2)c(OC)c1OC
InChIInChI=1S/C22H25N3O9S/c1-30-17-10-9-16(18(31-2)19(17)32-3)21(26)24-20(23)13-5-7-14(8-6-13)25-11-15(34-22(25)27)12-33-35(4,28)29/h5-10,15H,11-12H2,1-4H3,(H2,23,24,26)
InChIKeyMPDYWADQXZIIHM-UHFFFAOYSA-N
MW507.52 g/mol
LogP1.56
Rot. Bonds9

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

[2-oxo-3-[4-[N'-(2,3,4-trimethoxybenzoyl)carbamimidoyl]phenyl]-1,3-oxazolidin-5-yl]methyl methanesulfonate (PubChem CID 22435147) has the molecular formula C22H25N3O9S and a molecular weight of 507.52 g/mol. Its IUPAC name is [2-oxo-3-[4-[N'-(2,3,4-trimethoxybenzoyl)carbamimidoyl]phenyl]-1,3-oxazolidin-5-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[2-oxo-3-[4-[N'-(2,3,4-trimethoxybenzoyl)carbamimidoyl]phenyl]-1,3-oxazolidin-5-yl]methyl methanesulfonate
PubChem CID22435147
Molecular FormulaC22H25N3O9S
Molecular Weight507.52 g/mol
Exact Mass507.13
IUPAC Name[2-oxo-3-[4-[N'-(2,3,4-trimethoxybenzoyl)carbamimidoyl]phenyl]-1,3-oxazolidin-5-yl]methyl methanesulfonate
SMILESCOc1ccc(C(=O)/N=C(\N)c2ccc(N3CC(COS(C)(=O)=O)OC3=O)cc2)c(OC)c1OC
InChIInChI=1S/C22H25N3O9S/c1-30-17-10-9-16(18(31-2)19(17)32-3)21(26)24-20(23)13-5-7-14(8-6-13)25-11-15(34-22(25)27)12-33-35(4,28)29/h5-10,15H,11-12H2,1-4H3,(H2,23,24,26)
InChIKeyMPDYWADQXZIIHM-UHFFFAOYSA-N
XLogP1.56
TPSA156.05 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.52
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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 [2-oxo-3-[4-[N'-(2,3,4-trimethoxybenzoyl)carbamimidoyl]phenyl]-1,3-oxazolidin-5-yl]methyl methanesulfonate?
The IUPAC name of [2-oxo-3-[4-[N'-(2,3,4-trimethoxybenzoyl)carbamimidoyl]phenyl]-1,3-oxazolidin-5-yl]methyl methanesulfonate (CID 22435147) is [2-oxo-3-[4-[N'-(2,3,4-trimethoxybenzoyl)carbamimidoyl]phenyl]-1,3-oxazolidin-5-yl]methyl methanesulfonate.
What is the SMILES notation for [2-oxo-3-[4-[N'-(2,3,4-trimethoxybenzoyl)carbamimidoyl]phenyl]-1,3-oxazolidin-5-yl]methyl methanesulfonate?
The canonical SMILES for [2-oxo-3-[4-[N'-(2,3,4-trimethoxybenzoyl)carbamimidoyl]phenyl]-1,3-oxazolidin-5-yl]methyl methanesulfonate is COc1ccc(C(=O)/N=C(\N)c2ccc(N3CC(COS(C)(=O)=O)OC3=O)cc2)c(OC)c1OC.
What is the InChIKey of [2-oxo-3-[4-[N'-(2,3,4-trimethoxybenzoyl)carbamimidoyl]phenyl]-1,3-oxazolidin-5-yl]methyl methanesulfonate?
The InChIKey is MPDYWADQXZIIHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O9S/c1-30-17-10-9-16(18(31-2)19(17)32-3)21(26)24-20(23)13-5-7-14(8-6-13)25-11-15(34-22(25)27)12-33-35(4,28)29/h5-10,15H,11-12H2,1-4H3,(H2,23,24,26).
What are the key properties of [2-oxo-3-[4-[N'-(2,3,4-trimethoxybenzoyl)carbamimidoyl]phenyl]-1,3-oxazolidin-5-yl]methyl methanesulfonate?
[2-oxo-3-[4-[N'-(2,3,4-trimethoxybenzoyl)carbamimidoyl]phenyl]-1,3-oxazolidin-5-yl]methyl methanesulfonate has a molecular weight of 507.52 g/mol, XLogP of 1.56, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-3-[4-[N'-(2,3,4-trimethoxybenzoyl)carbamimidoyl]phenyl]-1,3-oxazolidin-5-yl]methyl methanesulfonate is sourced from PubChem (CID 22435147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).