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

C29H26ClN5O5S — CID 100552597

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

N-[2-chloro-4-[(4R,5R)-5-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methylpropanamide (PubChem CID 100552597) has the molecular formula C29H26ClN5O5S and a molecular weight of 592.08 g/mol. Its IUPAC name is N-[2-chloro-4-[(4R,5R)-5-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methylpropanamide.

Molecular Properties

• Compound Name: N-[2-chloro-4-[(4R,5R)-5-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methylpropanamide
• PubChem CID: 100552597
• Molecular Formula: C29H26ClN5O5S
• Molecular Weight: 592.08 g/mol
• Exact Mass: 591.13
• IUPAC Name: N-[2-chloro-4-[(4R,5R)-5-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methylpropanamide
• SMILES: COc1cc([N+](=O)[O-])ccc1-c1ccc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(NC(=O)C(C)C)c(Cl)c2)o1
• InChI: InChI=1S/C29H26ClN5O5S/c1-16(2)28(36)32-21-10-8-17(14-20(21)30)34-27(26(33-29(34)41)22-6-4-5-13-31-22)24-12-11-23(40-24)19-9-7-18(35(37)38)15-25(19)39-3/h4-16,26-27H,1-3H3,(H,32,36)(H,33,41)/t26-,27-/m0/s1
• InChIKey: MWZARBPZCNBAER-SVBPBHIXSA-N
• XLogP: 6.68
• TPSA: 122.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.08
LogP ≤ 5	6.68
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,5R)-5-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methylpropanamide?

The IUPAC name of N-[2-chloro-4-[(4R,5R)-5-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methylpropanamide (CID 100552597) is N-[2-chloro-4-[(4R,5R)-5-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methylpropanamide.

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

The canonical SMILES for N-[2-chloro-4-[(4R,5R)-5-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methylpropanamide is COc1cc([N+](=O)[O-])ccc1-c1ccc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(NC(=O)C(C)C)c(Cl)c2)o1.

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

The InChIKey is MWZARBPZCNBAER-SVBPBHIXSA-N. The full InChI is InChI=1S/C29H26ClN5O5S/c1-16(2)28(36)32-21-10-8-17(14-20(21)30)34-27(26(33-29(34)41)22-6-4-5-13-31-22)24-12-11-23(40-24)19-9-7-18(35(37)38)15-25(19)39-3/h4-16,26-27H,1-3H3,(H,32,36)(H,33,41)/t26-,27-/m0/s1.

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

N-[2-chloro-4-[(4R,5R)-5-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methylpropanamide has a molecular weight of 592.08 g/mol, XLogP of 6.68, 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,5R)-5-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methylpropanamide is sourced from PubChem (CID 100552597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).