N-[(5S)-3-(4-chlorophenyl)-5-[2-(3-ethoxyanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]pyridine-4-carboxamide

C25H22ClN5O4S — CID 98308067

About N-[(5S)-3-(4-chlorophenyl)-5-[2-(3-ethoxyanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]pyridine-4-carboxamide

N-[(5S)-3-(4-chlorophenyl)-5-[2-(3-ethoxyanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]pyridine-4-carboxamide (PubChem CID 98308067) has the molecular formula C25H22ClN5O4S and a molecular weight of 524.00 g/mol. Its IUPAC name is N-[(5S)-3-(4-chlorophenyl)-5-[2-(3-ethoxyanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: N-[(5S)-3-(4-chlorophenyl)-5-[2-(3-ethoxyanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]pyridine-4-carboxamide
• PubChem CID: 98308067
• Molecular Formula: C25H22ClN5O4S
• Molecular Weight: 524.00 g/mol
• Exact Mass: 523.11
• IUPAC Name: N-[(5S)-3-(4-chlorophenyl)-5-[2-(3-ethoxyanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]pyridine-4-carboxamide
• SMILES: CCOc1cccc(NC(=O)C[C@H]2C(=O)N(c3ccc(Cl)cc3)C(=S)N2NC(=O)c2ccncc2)c1
• InChI: InChI=1S/C25H22ClN5O4S/c1-2-35-20-5-3-4-18(14-20)28-22(32)15-21-24(34)30(19-8-6-17(26)7-9-19)25(36)31(21)29-23(33)16-10-12-27-13-11-16/h3-14,21H,2,15H2,1H3,(H,28,32)(H,29,33)/t21-/m0/s1
• InChIKey: HXHRMAMLLSMOSK-NRFANRHFSA-N
• XLogP: 3.81
• TPSA: 103.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.00
LogP ≤ 5	3.81
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 N-[(5S)-3-(4-chlorophenyl)-5-[2-(3-ethoxyanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]pyridine-4-carboxamide?

The IUPAC name of N-[(5S)-3-(4-chlorophenyl)-5-[2-(3-ethoxyanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]pyridine-4-carboxamide (CID 98308067) is N-[(5S)-3-(4-chlorophenyl)-5-[2-(3-ethoxyanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]pyridine-4-carboxamide.

What is the SMILES notation for N-[(5S)-3-(4-chlorophenyl)-5-[2-(3-ethoxyanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]pyridine-4-carboxamide?

The canonical SMILES for N-[(5S)-3-(4-chlorophenyl)-5-[2-(3-ethoxyanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]pyridine-4-carboxamide is CCOc1cccc(NC(=O)C[C@H]2C(=O)N(c3ccc(Cl)cc3)C(=S)N2NC(=O)c2ccncc2)c1.

What is the InChIKey of N-[(5S)-3-(4-chlorophenyl)-5-[2-(3-ethoxyanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]pyridine-4-carboxamide?

The InChIKey is HXHRMAMLLSMOSK-NRFANRHFSA-N. The full InChI is InChI=1S/C25H22ClN5O4S/c1-2-35-20-5-3-4-18(14-20)28-22(32)15-21-24(34)30(19-8-6-17(26)7-9-19)25(36)31(21)29-23(33)16-10-12-27-13-11-16/h3-14,21H,2,15H2,1H3,(H,28,32)(H,29,33)/t21-/m0/s1.

What are the key properties of N-[(5S)-3-(4-chlorophenyl)-5-[2-(3-ethoxyanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]pyridine-4-carboxamide?

N-[(5S)-3-(4-chlorophenyl)-5-[2-(3-ethoxyanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]pyridine-4-carboxamide has a molecular weight of 524.00 g/mol, XLogP of 3.81, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5S)-3-(4-chlorophenyl)-5-[2-(3-ethoxyanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]pyridine-4-carboxamide is sourced from PubChem (CID 98308067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).