N-[2-chloro-4-[(4S,5R)-4-pyridin-2-yl-5-(1-pyridin-4-ylpyrrol-2-yl)-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methylpropanamide

C27H25ClN6OS — CID 100547944

About N-[2-chloro-4-[(4S,5R)-4-pyridin-2-yl-5-(1-pyridin-4-ylpyrrol-2-yl)-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methylpropanamide

N-[2-chloro-4-[(4S,5R)-4-pyridin-2-yl-5-(1-pyridin-4-ylpyrrol-2-yl)-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methylpropanamide (PubChem CID 100547944) has the molecular formula C27H25ClN6OS and a molecular weight of 517.06 g/mol. Its IUPAC name is N-[2-chloro-4-[(4S,5R)-4-pyridin-2-yl-5-(1-pyridin-4-ylpyrrol-2-yl)-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methylpropanamide.

Molecular Properties

• Compound Name: N-[2-chloro-4-[(4S,5R)-4-pyridin-2-yl-5-(1-pyridin-4-ylpyrrol-2-yl)-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methylpropanamide
• PubChem CID: 100547944
• Molecular Formula: C27H25ClN6OS
• Molecular Weight: 517.06 g/mol
• Exact Mass: 516.15
• IUPAC Name: N-[2-chloro-4-[(4S,5R)-4-pyridin-2-yl-5-(1-pyridin-4-ylpyrrol-2-yl)-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methylpropanamide
• SMILES: CC(C)C(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccncc2)cc1Cl
• InChI: InChI=1S/C27H25ClN6OS/c1-17(2)26(35)31-21-9-8-19(16-20(21)28)34-25(24(32-27(34)36)22-6-3-4-12-30-22)23-7-5-15-33(23)18-10-13-29-14-11-18/h3-17,24-25H,1-2H3,(H,31,35)(H,32,36)/t24-,25+/m1/s1
• InChIKey: VMVVDIOBPUUHGC-RPBOFIJWSA-N
• XLogP: 5.69
• TPSA: 75.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.06
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[2-chloro-4-[(4S,5R)-4-pyridin-2-yl-5-(1-pyridin-4-ylpyrrol-2-yl)-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methylpropanamide (CID 100547944) is N-[2-chloro-4-[(4S,5R)-4-pyridin-2-yl-5-(1-pyridin-4-ylpyrrol-2-yl)-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methylpropanamide.

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

The canonical SMILES for N-[2-chloro-4-[(4S,5R)-4-pyridin-2-yl-5-(1-pyridin-4-ylpyrrol-2-yl)-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methylpropanamide is CC(C)C(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccncc2)cc1Cl.

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

The InChIKey is VMVVDIOBPUUHGC-RPBOFIJWSA-N. The full InChI is InChI=1S/C27H25ClN6OS/c1-17(2)26(35)31-21-9-8-19(16-20(21)28)34-25(24(32-27(34)36)22-6-3-4-12-30-22)23-7-5-15-33(23)18-10-13-29-14-11-18/h3-17,24-25H,1-2H3,(H,31,35)(H,32,36)/t24-,25+/m1/s1.

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

N-[2-chloro-4-[(4S,5R)-4-pyridin-2-yl-5-(1-pyridin-4-ylpyrrol-2-yl)-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methylpropanamide has a molecular weight of 517.06 g/mol, XLogP of 5.69, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-chloro-4-[(4S,5R)-4-pyridin-2-yl-5-(1-pyridin-4-ylpyrrol-2-yl)-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methylpropanamide is sourced from PubChem (CID 100547944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).