N-[2-methoxy-4-[5-[5-(2-nitrophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2,2-dimethylpropanamide

C30H29N5O5S — CID 133242508

About N-[2-methoxy-4-[5-[5-(2-nitrophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2,2-dimethylpropanamide

N-[2-methoxy-4-[5-[5-(2-nitrophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2,2-dimethylpropanamide (PubChem CID 133242508) has the molecular formula C30H29N5O5S and a molecular weight of 571.66 g/mol. Its IUPAC name is N-[2-methoxy-4-[5-[5-(2-nitrophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2,2-dimethylpropanamide.

Molecular Properties

• Compound Name: N-[2-methoxy-4-[5-[5-(2-nitrophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2,2-dimethylpropanamide
• PubChem CID: 133242508
• Molecular Formula: C30H29N5O5S
• Molecular Weight: 571.66 g/mol
• Exact Mass: 571.19
• IUPAC Name: N-[2-methoxy-4-[5-[5-(2-nitrophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2,2-dimethylpropanamide
• SMILES: COc1cc(N2C(=S)NC(c3ccccn3)C2c2ccc(-c3ccccc3[N+](=O)[O-])o2)ccc1NC(=O)C(C)(C)C
• InChI: InChI=1S/C30H29N5O5S/c1-30(2,3)28(36)32-20-13-12-18(17-25(20)39-4)34-27(26(33-29(34)41)21-10-7-8-16-31-21)24-15-14-23(40-24)19-9-5-6-11-22(19)35(37)38/h5-17,26-27H,1-4H3,(H,32,36)(H,33,41)
• InChIKey: XSIZIDYDNVCYID-UHFFFAOYSA-N
• XLogP: 6.42
• TPSA: 122.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.66
LogP ≤ 5	6.42
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-methoxy-4-[5-[5-(2-nitrophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2,2-dimethylpropanamide?

The IUPAC name of N-[2-methoxy-4-[5-[5-(2-nitrophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2,2-dimethylpropanamide (CID 133242508) is N-[2-methoxy-4-[5-[5-(2-nitrophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2,2-dimethylpropanamide.

What is the SMILES notation for N-[2-methoxy-4-[5-[5-(2-nitrophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2,2-dimethylpropanamide?

The canonical SMILES for N-[2-methoxy-4-[5-[5-(2-nitrophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2,2-dimethylpropanamide is COc1cc(N2C(=S)NC(c3ccccn3)C2c2ccc(-c3ccccc3[N+](=O)[O-])o2)ccc1NC(=O)C(C)(C)C.

What is the InChIKey of N-[2-methoxy-4-[5-[5-(2-nitrophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2,2-dimethylpropanamide?

The InChIKey is XSIZIDYDNVCYID-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N5O5S/c1-30(2,3)28(36)32-20-13-12-18(17-25(20)39-4)34-27(26(33-29(34)41)21-10-7-8-16-31-21)24-15-14-23(40-24)19-9-5-6-11-22(19)35(37)38/h5-17,26-27H,1-4H3,(H,32,36)(H,33,41).

What are the key properties of N-[2-methoxy-4-[5-[5-(2-nitrophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2,2-dimethylpropanamide?

N-[2-methoxy-4-[5-[5-(2-nitrophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2,2-dimethylpropanamide has a molecular weight of 571.66 g/mol, XLogP of 6.42, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-methoxy-4-[5-[5-(2-nitrophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 133242508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).