N-(2,5-dimethylphenyl)-3-[(4R,5R)-5-[1-(4-nitrophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide

C29H28N6O3S — CID 100706436

About N-(2,5-dimethylphenyl)-3-[(4R,5R)-5-[1-(4-nitrophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide

N-(2,5-dimethylphenyl)-3-[(4R,5R)-5-[1-(4-nitrophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide (PubChem CID 100706436) has the molecular formula C29H28N6O3S and a molecular weight of 540.65 g/mol. Its IUPAC name is N-(2,5-dimethylphenyl)-3-[(4R,5R)-5-[1-(4-nitrophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide.

Molecular Properties

• Compound Name: N-(2,5-dimethylphenyl)-3-[(4R,5R)-5-[1-(4-nitrophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
• PubChem CID: 100706436
• Molecular Formula: C29H28N6O3S
• Molecular Weight: 540.65 g/mol
• Exact Mass: 540.19
• IUPAC Name: N-(2,5-dimethylphenyl)-3-[(4R,5R)-5-[1-(4-nitrophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
• SMILES: Cc1ccc(C)c(NC(=O)CCN2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc([N+](=O)[O-])cc2)c1
• InChI: InChI=1S/C29H28N6O3S/c1-19-8-9-20(2)24(18-19)31-26(36)14-17-34-28(27(32-29(34)39)23-6-3-4-15-30-23)25-7-5-16-33(25)21-10-12-22(13-11-21)35(37)38/h3-13,15-16,18,27-28H,14,17H2,1-2H3,(H,31,36)(H,32,39)/t27-,28-/m0/s1
• InChIKey: PISARYVYZUXWTO-NSOVKSMOSA-N
• XLogP: 5.40
• TPSA: 105.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.65
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-(2,5-dimethylphenyl)-3-[(4R,5R)-5-[1-(4-nitrophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide?

The IUPAC name of N-(2,5-dimethylphenyl)-3-[(4R,5R)-5-[1-(4-nitrophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide (CID 100706436) is N-(2,5-dimethylphenyl)-3-[(4R,5R)-5-[1-(4-nitrophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide.

What is the SMILES notation for N-(2,5-dimethylphenyl)-3-[(4R,5R)-5-[1-(4-nitrophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide?

The canonical SMILES for N-(2,5-dimethylphenyl)-3-[(4R,5R)-5-[1-(4-nitrophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide is Cc1ccc(C)c(NC(=O)CCN2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc([N+](=O)[O-])cc2)c1.

What is the InChIKey of N-(2,5-dimethylphenyl)-3-[(4R,5R)-5-[1-(4-nitrophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide?

The InChIKey is PISARYVYZUXWTO-NSOVKSMOSA-N. The full InChI is InChI=1S/C29H28N6O3S/c1-19-8-9-20(2)24(18-19)31-26(36)14-17-34-28(27(32-29(34)39)23-6-3-4-15-30-23)25-7-5-16-33(25)21-10-12-22(13-11-21)35(37)38/h3-13,15-16,18,27-28H,14,17H2,1-2H3,(H,31,36)(H,32,39)/t27-,28-/m0/s1.

What are the key properties of N-(2,5-dimethylphenyl)-3-[(4R,5R)-5-[1-(4-nitrophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide?

N-(2,5-dimethylphenyl)-3-[(4R,5R)-5-[1-(4-nitrophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide has a molecular weight of 540.65 g/mol, XLogP of 5.40, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,5-dimethylphenyl)-3-[(4R,5R)-5-[1-(4-nitrophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide is sourced from PubChem (CID 100706436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).