N-[2-chloro-4-[(4S,5R)-5-[1-(3-chlorophenyl)-2,4,5-trimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide

C30H29Cl2N5O2S — CID 100573129

About N-[2-chloro-4-[(4S,5R)-5-[1-(3-chlorophenyl)-2,4,5-trimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide

N-[2-chloro-4-[(4S,5R)-5-[1-(3-chlorophenyl)-2,4,5-trimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide (PubChem CID 100573129) has the molecular formula C30H29Cl2N5O2S and a molecular weight of 594.57 g/mol. Its IUPAC name is N-[2-chloro-4-[(4S,5R)-5-[1-(3-chlorophenyl)-2,4,5-trimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide.

Molecular Properties

• Compound Name: N-[2-chloro-4-[(4S,5R)-5-[1-(3-chlorophenyl)-2,4,5-trimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide
• PubChem CID: 100573129
• Molecular Formula: C30H29Cl2N5O2S
• Molecular Weight: 594.57 g/mol
• Exact Mass: 593.14
• IUPAC Name: N-[2-chloro-4-[(4S,5R)-5-[1-(3-chlorophenyl)-2,4,5-trimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide
• SMILES: COCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2c(C)c(C)n(-c3cccc(Cl)c3)c2C)cc1Cl
• InChI: InChI=1S/C30H29Cl2N5O2S/c1-17-18(2)36(21-9-7-8-20(31)14-21)19(3)27(17)29-28(25-10-5-6-13-33-25)35-30(40)37(29)22-11-12-24(23(32)15-22)34-26(38)16-39-4/h5-15,28-29H,16H2,1-4H3,(H,34,38)(H,35,40)/t28-,29-/m1/s1
• InChIKey: JIBJNYMEOIZAHY-FQLXRVMXSA-N
• XLogP: 6.87
• TPSA: 71.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.57
LogP ≤ 5	6.87
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)-5-[1-(3-chlorophenyl)-2,4,5-trimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide?

The IUPAC name of N-[2-chloro-4-[(4S,5R)-5-[1-(3-chlorophenyl)-2,4,5-trimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide (CID 100573129) is N-[2-chloro-4-[(4S,5R)-5-[1-(3-chlorophenyl)-2,4,5-trimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide.

What is the SMILES notation for N-[2-chloro-4-[(4S,5R)-5-[1-(3-chlorophenyl)-2,4,5-trimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide?

The canonical SMILES for N-[2-chloro-4-[(4S,5R)-5-[1-(3-chlorophenyl)-2,4,5-trimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide is COCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2c(C)c(C)n(-c3cccc(Cl)c3)c2C)cc1Cl.

What is the InChIKey of N-[2-chloro-4-[(4S,5R)-5-[1-(3-chlorophenyl)-2,4,5-trimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide?

The InChIKey is JIBJNYMEOIZAHY-FQLXRVMXSA-N. The full InChI is InChI=1S/C30H29Cl2N5O2S/c1-17-18(2)36(21-9-7-8-20(31)14-21)19(3)27(17)29-28(25-10-5-6-13-33-25)35-30(40)37(29)22-11-12-24(23(32)15-22)34-26(38)16-39-4/h5-15,28-29H,16H2,1-4H3,(H,34,38)(H,35,40)/t28-,29-/m1/s1.

What are the key properties of N-[2-chloro-4-[(4S,5R)-5-[1-(3-chlorophenyl)-2,4,5-trimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide?

N-[2-chloro-4-[(4S,5R)-5-[1-(3-chlorophenyl)-2,4,5-trimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide has a molecular weight of 594.57 g/mol, XLogP of 6.87, 7 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)-5-[1-(3-chlorophenyl)-2,4,5-trimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide is sourced from PubChem (CID 100573129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).