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

C24H21Cl2N5O4S — CID 1045992

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

2-[(4S)-3-[(3,5-dichloro-2-pyridinyl)amino]-1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(3-methoxyphenyl)acetamide (PubChem CID 1045992) has the molecular formula C24H21Cl2N5O4S and a molecular weight of 546.44 g/mol. Its IUPAC name is 2-[(4S)-3-[(3,5-dichloro-2-pyridinyl)amino]-1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(3-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(4S)-3-[(3,5-dichloro-2-pyridinyl)amino]-1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(3-methoxyphenyl)acetamide
• PubChem CID: 1045992
• Molecular Formula: C24H21Cl2N5O4S
• Molecular Weight: 546.44 g/mol
• Exact Mass: 545.07
• IUPAC Name: 2-[(4S)-3-[(3,5-dichloro-2-pyridinyl)amino]-1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(3-methoxyphenyl)acetamide
• SMILES: COc1ccc(N2C(=O)[C@H](CC(=O)Nc3cccc(OC)c3)N(Nc3ncc(Cl)cc3Cl)C2=S)cc1
• InChI: InChI=1S/C24H21Cl2N5O4S/c1-34-17-8-6-16(7-9-17)30-23(33)20(12-21(32)28-15-4-3-5-18(11-15)35-2)31(24(30)36)29-22-19(26)10-14(25)13-27-22/h3-11,13,20H,12H2,1-2H3,(H,27,29)(H,28,32)/t20-/m0/s1
• InChIKey: XBGBIQQXWJUSPE-FQEVSTJZSA-N
• XLogP: 4.76
• TPSA: 96.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.44
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[(4S)-3-[(3,5-dichloro-2-pyridinyl)amino]-1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(3-methoxyphenyl)acetamide (CID 1045992) is 2-[(4S)-3-[(3,5-dichloro-2-pyridinyl)amino]-1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(3-methoxyphenyl)acetamide.

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

The canonical SMILES for 2-[(4S)-3-[(3,5-dichloro-2-pyridinyl)amino]-1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(3-methoxyphenyl)acetamide is COc1ccc(N2C(=O)[C@H](CC(=O)Nc3cccc(OC)c3)N(Nc3ncc(Cl)cc3Cl)C2=S)cc1.

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

The InChIKey is XBGBIQQXWJUSPE-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H21Cl2N5O4S/c1-34-17-8-6-16(7-9-17)30-23(33)20(12-21(32)28-15-4-3-5-18(11-15)35-2)31(24(30)36)29-22-19(26)10-14(25)13-27-22/h3-11,13,20H,12H2,1-2H3,(H,27,29)(H,28,32)/t20-/m0/s1.

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

2-[(4S)-3-[(3,5-dichloro-2-pyridinyl)amino]-1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(3-methoxyphenyl)acetamide has a molecular weight of 546.44 g/mol, XLogP of 4.76, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4S)-3-[(3,5-dichloro-2-pyridinyl)amino]-1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(3-methoxyphenyl)acetamide is sourced from PubChem (CID 1045992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).