(5-chlorothiophen-2-yl)-[[(5R)-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-(oxomethylidene)azanium

C24H20ClFN3O3S+ — CID 90904724

About (5-chlorothiophen-2-yl)-[[(5R)-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-(oxomethylidene)azanium

(5-chlorothiophen-2-yl)-[[(5R)-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-(oxomethylidene)azanium (PubChem CID 90904724) has the molecular formula C24H20ClFN3O3S+ and a molecular weight of 484.96 g/mol. Its IUPAC name is (5-chlorothiophen-2-yl)-[[(5R)-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-(oxomethylidene)azanium.

Molecular Properties

• Compound Name: (5-chlorothiophen-2-yl)-[[(5R)-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-(oxomethylidene)azanium
• PubChem CID: 90904724
• Molecular Formula: C24H20ClFN3O3S+
• Molecular Weight: 484.96 g/mol
• Exact Mass: 484.09
• IUPAC Name: (5-chlorothiophen-2-yl)-[[(5R)-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-(oxomethylidene)azanium
• SMILES: O=C=[N+](C[C@H]1CN(c2ccc(N3CCc4ccccc4C3)c(F)c2)C(=O)O1)c1ccc(Cl)s1
• InChI: InChI=1S/C24H20ClFN3O3S/c25-22-7-8-23(33-22)28(15-30)13-19-14-29(24(31)32-19)18-5-6-21(20(26)11-18)27-10-9-16-3-1-2-4-17(16)12-27/h1-8,11,19H,9-10,12-14H2/q+1/t19-/m0/s1
• InChIKey: LQPZEAWUFJTBQQ-IBGZPJMESA-N
• XLogP: 5.11
• TPSA: 52.86 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.96
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5-chlorothiophen-2-yl)-[[(5R)-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-(oxomethylidene)azanium?

The IUPAC name of (5-chlorothiophen-2-yl)-[[(5R)-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-(oxomethylidene)azanium (CID 90904724) is (5-chlorothiophen-2-yl)-[[(5R)-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-(oxomethylidene)azanium.

What is the SMILES notation for (5-chlorothiophen-2-yl)-[[(5R)-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-(oxomethylidene)azanium?

The canonical SMILES for (5-chlorothiophen-2-yl)-[[(5R)-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-(oxomethylidene)azanium is O=C=[N+](C[C@H]1CN(c2ccc(N3CCc4ccccc4C3)c(F)c2)C(=O)O1)c1ccc(Cl)s1.

What is the InChIKey of (5-chlorothiophen-2-yl)-[[(5R)-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-(oxomethylidene)azanium?

The InChIKey is LQPZEAWUFJTBQQ-IBGZPJMESA-N. The full InChI is InChI=1S/C24H20ClFN3O3S/c25-22-7-8-23(33-22)28(15-30)13-19-14-29(24(31)32-19)18-5-6-21(20(26)11-18)27-10-9-16-3-1-2-4-17(16)12-27/h1-8,11,19H,9-10,12-14H2/q+1/t19-/m0/s1.

What are the key properties of (5-chlorothiophen-2-yl)-[[(5R)-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-(oxomethylidene)azanium?

(5-chlorothiophen-2-yl)-[[(5R)-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-(oxomethylidene)azanium has a molecular weight of 484.96 g/mol, XLogP of 5.11, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5-chlorothiophen-2-yl)-[[(5R)-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-(oxomethylidene)azanium is sourced from PubChem (CID 90904724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).