N-[2-chloro-4-[(4R,5S)-5-[1-(4-nitrophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide

C27H23ClN6O4S — CID 100576718

About N-[2-chloro-4-[(4R,5S)-5-[1-(4-nitrophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide

N-[2-chloro-4-[(4R,5S)-5-[1-(4-nitrophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide (PubChem CID 100576718) has the molecular formula C27H23ClN6O4S and a molecular weight of 563.04 g/mol. Its IUPAC name is N-[2-chloro-4-[(4R,5S)-5-[1-(4-nitrophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide.

Molecular Properties

• Compound Name: N-[2-chloro-4-[(4R,5S)-5-[1-(4-nitrophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide
• PubChem CID: 100576718
• Molecular Formula: C27H23ClN6O4S
• Molecular Weight: 563.04 g/mol
• Exact Mass: 562.12
• IUPAC Name: N-[2-chloro-4-[(4R,5S)-5-[1-(4-nitrophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide
• SMILES: COCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccc([N+](=O)[O-])cc2)cc1Cl
• InChI: InChI=1S/C27H23ClN6O4S/c1-38-16-24(35)30-21-12-11-19(15-20(21)28)33-26(25(31-27(33)39)22-5-2-3-13-29-22)23-6-4-14-32(23)17-7-9-18(10-8-17)34(36)37/h2-15,25-26H,16H2,1H3,(H,30,35)(H,31,39)/t25-,26+/m0/s1
• InChIKey: RDPXJKWCVLKTOY-IZZNHLLZSA-N
• XLogP: 5.20
• TPSA: 114.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.04
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-4-[(4R,5S)-5-[1-(4-nitrophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide?

The IUPAC name of N-[2-chloro-4-[(4R,5S)-5-[1-(4-nitrophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide (CID 100576718) is N-[2-chloro-4-[(4R,5S)-5-[1-(4-nitrophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide.

What is the SMILES notation for N-[2-chloro-4-[(4R,5S)-5-[1-(4-nitrophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide?

The canonical SMILES for N-[2-chloro-4-[(4R,5S)-5-[1-(4-nitrophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide is COCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccc([N+](=O)[O-])cc2)cc1Cl.

What is the InChIKey of N-[2-chloro-4-[(4R,5S)-5-[1-(4-nitrophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide?

The InChIKey is RDPXJKWCVLKTOY-IZZNHLLZSA-N. The full InChI is InChI=1S/C27H23ClN6O4S/c1-38-16-24(35)30-21-12-11-19(15-20(21)28)33-26(25(31-27(33)39)22-5-2-3-13-29-22)23-6-4-14-32(23)17-7-9-18(10-8-17)34(36)37/h2-15,25-26H,16H2,1H3,(H,30,35)(H,31,39)/t25-,26+/m0/s1.

What are the key properties of N-[2-chloro-4-[(4R,5S)-5-[1-(4-nitrophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide?

N-[2-chloro-4-[(4R,5S)-5-[1-(4-nitrophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide has a molecular weight of 563.04 g/mol, XLogP of 5.20, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-chloro-4-[(4R,5S)-5-[1-(4-nitrophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide is sourced from PubChem (CID 100576718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).