[N-(5-chlorothiophene-2-carbonyl)-2-[[4-(2-imino-1,3-oxazolidin-3-yl)phenyl]carbamoyl]-5-methylanilino]methanesulfonic acid

C23H21ClN4O6S2 — CID 87710144

About [N-(5-chlorothiophene-2-carbonyl)-2-[[4-(2-imino-1,3-oxazolidin-3-yl)phenyl]carbamoyl]-5-methylanilino]methanesulfonic acid

[N-(5-chlorothiophene-2-carbonyl)-2-[[4-(2-imino-1,3-oxazolidin-3-yl)phenyl]carbamoyl]-5-methylanilino]methanesulfonic acid (PubChem CID 87710144) has the molecular formula C23H21ClN4O6S2 and a molecular weight of 549.03 g/mol. Its IUPAC name is [N-(5-chlorothiophene-2-carbonyl)-2-[[4-(2-imino-1,3-oxazolidin-3-yl)phenyl]carbamoyl]-5-methylanilino]methanesulfonic acid.

Molecular Properties

• Compound Name: [N-(5-chlorothiophene-2-carbonyl)-2-[[4-(2-imino-1,3-oxazolidin-3-yl)phenyl]carbamoyl]-5-methylanilino]methanesulfonic acid
• PubChem CID: 87710144
• Molecular Formula: C23H21ClN4O6S2
• Molecular Weight: 549.03 g/mol
• Exact Mass: 548.06
• IUPAC Name: [N-(5-chlorothiophene-2-carbonyl)-2-[[4-(2-imino-1,3-oxazolidin-3-yl)phenyl]carbamoyl]-5-methylanilino]methanesulfonic acid
• SMILES: [H]/N=C1\OCCN1c1ccc(NC(=O)c2ccc(C)cc2N(CS(=O)(=O)O)C(=O)c2ccc(Cl)s2)cc1
• InChI: InChI=1S/C23H21ClN4O6S2/c1-14-2-7-17(21(29)26-15-3-5-16(6-4-15)27-10-11-34-23(27)25)18(12-14)28(13-36(31,32)33)22(30)19-8-9-20(24)35-19/h2-9,12,25H,10-11,13H2,1H3,(H,26,29)(H,31,32,33)/b25-23-
• InChIKey: NVGOXYOZSKYJGK-BZZOAKBMSA-N
• XLogP: 4.23
• TPSA: 140.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.03
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-(5-chlorothiophene-2-carbonyl)-2-[[4-(2-imino-1,3-oxazolidin-3-yl)phenyl]carbamoyl]-5-methylanilino]methanesulfonic acid?

The IUPAC name of [N-(5-chlorothiophene-2-carbonyl)-2-[[4-(2-imino-1,3-oxazolidin-3-yl)phenyl]carbamoyl]-5-methylanilino]methanesulfonic acid (CID 87710144) is [N-(5-chlorothiophene-2-carbonyl)-2-[[4-(2-imino-1,3-oxazolidin-3-yl)phenyl]carbamoyl]-5-methylanilino]methanesulfonic acid.

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

The canonical SMILES for [N-(5-chlorothiophene-2-carbonyl)-2-[[4-(2-imino-1,3-oxazolidin-3-yl)phenyl]carbamoyl]-5-methylanilino]methanesulfonic acid is [H]/N=C1\OCCN1c1ccc(NC(=O)c2ccc(C)cc2N(CS(=O)(=O)O)C(=O)c2ccc(Cl)s2)cc1.

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

The InChIKey is NVGOXYOZSKYJGK-BZZOAKBMSA-N. The full InChI is InChI=1S/C23H21ClN4O6S2/c1-14-2-7-17(21(29)26-15-3-5-16(6-4-15)27-10-11-34-23(27)25)18(12-14)28(13-36(31,32)33)22(30)19-8-9-20(24)35-19/h2-9,12,25H,10-11,13H2,1H3,(H,26,29)(H,31,32,33)/b25-23-.

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

[N-(5-chlorothiophene-2-carbonyl)-2-[[4-(2-imino-1,3-oxazolidin-3-yl)phenyl]carbamoyl]-5-methylanilino]methanesulfonic acid has a molecular weight of 549.03 g/mol, XLogP of 4.23, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [N-(5-chlorothiophene-2-carbonyl)-2-[[4-(2-imino-1,3-oxazolidin-3-yl)phenyl]carbamoyl]-5-methylanilino]methanesulfonic acid is sourced from PubChem (CID 87710144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).