[N-[4-[(5-chlorothiophene-2-carbonyl)amino]pyridine-3-carbonyl]-4-(2-imino-1,3-oxazolidin-3-yl)anilino]methanesulfonic acid

C21H18ClN5O6S2 — CID 90938937

About [N-[4-[(5-chlorothiophene-2-carbonyl)amino]pyridine-3-carbonyl]-4-(2-imino-1,3-oxazolidin-3-yl)anilino]methanesulfonic acid

[N-[4-[(5-chlorothiophene-2-carbonyl)amino]pyridine-3-carbonyl]-4-(2-imino-1,3-oxazolidin-3-yl)anilino]methanesulfonic acid (PubChem CID 90938937) has the molecular formula C21H18ClN5O6S2 and a molecular weight of 535.99 g/mol. Its IUPAC name is [N-[4-[(5-chlorothiophene-2-carbonyl)amino]pyridine-3-carbonyl]-4-(2-imino-1,3-oxazolidin-3-yl)anilino]methanesulfonic acid.

Molecular Properties

• Compound Name: [N-[4-[(5-chlorothiophene-2-carbonyl)amino]pyridine-3-carbonyl]-4-(2-imino-1,3-oxazolidin-3-yl)anilino]methanesulfonic acid
• PubChem CID: 90938937
• Molecular Formula: C21H18ClN5O6S2
• Molecular Weight: 535.99 g/mol
• Exact Mass: 535.04
• IUPAC Name: [N-[4-[(5-chlorothiophene-2-carbonyl)amino]pyridine-3-carbonyl]-4-(2-imino-1,3-oxazolidin-3-yl)anilino]methanesulfonic acid
• SMILES: [H]/N=C1\OCCN1c1ccc(N(CS(=O)(=O)O)C(=O)c2cnccc2NC(=O)c2ccc(Cl)s2)cc1
• InChI: InChI=1S/C21H18ClN5O6S2/c22-18-6-5-17(34-18)19(28)25-16-7-8-24-11-15(16)20(29)27(12-35(30,31)32)14-3-1-13(2-4-14)26-9-10-33-21(26)23/h1-8,11,23H,9-10,12H2,(H,24,25,28)(H,30,31,32)/b23-21-
• InChIKey: XLTHNFYKVSSJFE-LNVKXUELSA-N
• XLogP: 3.31
• TPSA: 152.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.99
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [N-[4-[(5-chlorothiophene-2-carbonyl)amino]pyridine-3-carbonyl]-4-(2-imino-1,3-oxazolidin-3-yl)anilino]methanesulfonic acid?

The IUPAC name of [N-[4-[(5-chlorothiophene-2-carbonyl)amino]pyridine-3-carbonyl]-4-(2-imino-1,3-oxazolidin-3-yl)anilino]methanesulfonic acid (CID 90938937) is [N-[4-[(5-chlorothiophene-2-carbonyl)amino]pyridine-3-carbonyl]-4-(2-imino-1,3-oxazolidin-3-yl)anilino]methanesulfonic acid.

What is the SMILES notation for [N-[4-[(5-chlorothiophene-2-carbonyl)amino]pyridine-3-carbonyl]-4-(2-imino-1,3-oxazolidin-3-yl)anilino]methanesulfonic acid?

The canonical SMILES for [N-[4-[(5-chlorothiophene-2-carbonyl)amino]pyridine-3-carbonyl]-4-(2-imino-1,3-oxazolidin-3-yl)anilino]methanesulfonic acid is [H]/N=C1\OCCN1c1ccc(N(CS(=O)(=O)O)C(=O)c2cnccc2NC(=O)c2ccc(Cl)s2)cc1.

What is the InChIKey of [N-[4-[(5-chlorothiophene-2-carbonyl)amino]pyridine-3-carbonyl]-4-(2-imino-1,3-oxazolidin-3-yl)anilino]methanesulfonic acid?

The InChIKey is XLTHNFYKVSSJFE-LNVKXUELSA-N. The full InChI is InChI=1S/C21H18ClN5O6S2/c22-18-6-5-17(34-18)19(28)25-16-7-8-24-11-15(16)20(29)27(12-35(30,31)32)14-3-1-13(2-4-14)26-9-10-33-21(26)23/h1-8,11,23H,9-10,12H2,(H,24,25,28)(H,30,31,32)/b23-21-.

What are the key properties of [N-[4-[(5-chlorothiophene-2-carbonyl)amino]pyridine-3-carbonyl]-4-(2-imino-1,3-oxazolidin-3-yl)anilino]methanesulfonic acid?

[N-[4-[(5-chlorothiophene-2-carbonyl)amino]pyridine-3-carbonyl]-4-(2-imino-1,3-oxazolidin-3-yl)anilino]methanesulfonic acid has a molecular weight of 535.99 g/mol, XLogP of 3.31, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [N-[4-[(5-chlorothiophene-2-carbonyl)amino]pyridine-3-carbonyl]-4-(2-imino-1,3-oxazolidin-3-yl)anilino]methanesulfonic acid is sourced from PubChem (CID 90938937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).