2-[(4R)-3-[(3,5-dichloro-2-pyridinyl)amino]-1-(4-fluorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide

C23H18Cl2FN5O3S — CID 1045187

About 2-[(4R)-3-[(3,5-dichloro-2-pyridinyl)amino]-1-(4-fluorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide

2-[(4R)-3-[(3,5-dichloro-2-pyridinyl)amino]-1-(4-fluorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide (PubChem CID 1045187) has the molecular formula C23H18Cl2FN5O3S and a molecular weight of 534.40 g/mol. Its IUPAC name is 2-[(4R)-3-[(3,5-dichloro-2-pyridinyl)amino]-1-(4-fluorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(4R)-3-[(3,5-dichloro-2-pyridinyl)amino]-1-(4-fluorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide
• PubChem CID: 1045187
• Molecular Formula: C23H18Cl2FN5O3S
• Molecular Weight: 534.40 g/mol
• Exact Mass: 533.05
• IUPAC Name: 2-[(4R)-3-[(3,5-dichloro-2-pyridinyl)amino]-1-(4-fluorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide
• SMILES: COc1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccc(F)cc3)C(=S)N2Nc2ncc(Cl)cc2Cl)cc1
• InChI: InChI=1S/C23H18Cl2FN5O3S/c1-34-17-8-4-15(5-9-17)28-20(32)11-19-22(33)30(16-6-2-14(26)3-7-16)23(35)31(19)29-21-18(25)10-13(24)12-27-21/h2-10,12,19H,11H2,1H3,(H,27,29)(H,28,32)/t19-/m1/s1
• InChIKey: CISZLLWPUIHYII-LJQANCHMSA-N
• XLogP: 4.89
• TPSA: 86.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.40
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(4R)-3-[(3,5-dichloro-2-pyridinyl)amino]-1-(4-fluorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide?

The IUPAC name of 2-[(4R)-3-[(3,5-dichloro-2-pyridinyl)amino]-1-(4-fluorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide (CID 1045187) is 2-[(4R)-3-[(3,5-dichloro-2-pyridinyl)amino]-1-(4-fluorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide.

What is the SMILES notation for 2-[(4R)-3-[(3,5-dichloro-2-pyridinyl)amino]-1-(4-fluorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide?

The canonical SMILES for 2-[(4R)-3-[(3,5-dichloro-2-pyridinyl)amino]-1-(4-fluorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide is COc1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccc(F)cc3)C(=S)N2Nc2ncc(Cl)cc2Cl)cc1.

What is the InChIKey of 2-[(4R)-3-[(3,5-dichloro-2-pyridinyl)amino]-1-(4-fluorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide?

The InChIKey is CISZLLWPUIHYII-LJQANCHMSA-N. The full InChI is InChI=1S/C23H18Cl2FN5O3S/c1-34-17-8-4-15(5-9-17)28-20(32)11-19-22(33)30(16-6-2-14(26)3-7-16)23(35)31(19)29-21-18(25)10-13(24)12-27-21/h2-10,12,19H,11H2,1H3,(H,27,29)(H,28,32)/t19-/m1/s1.

What are the key properties of 2-[(4R)-3-[(3,5-dichloro-2-pyridinyl)amino]-1-(4-fluorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide?

2-[(4R)-3-[(3,5-dichloro-2-pyridinyl)amino]-1-(4-fluorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide has a molecular weight of 534.40 g/mol, XLogP of 4.89, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4R)-3-[(3,5-dichloro-2-pyridinyl)amino]-1-(4-fluorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 1045187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).