N-[4-[chloro(difluoro)methoxy]phenyl]-2-[1-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide

C27H24ClF2N3O5S — CID 4041363

About N-[4-[chloro(difluoro)methoxy]phenyl]-2-[1-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide

N-[4-[chloro(difluoro)methoxy]phenyl]-2-[1-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide (PubChem CID 4041363) has the molecular formula C27H24ClF2N3O5S and a molecular weight of 576.02 g/mol. Its IUPAC name is N-[4-[chloro(difluoro)methoxy]phenyl]-2-[1-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide.

Molecular Properties

• Compound Name: N-[4-[chloro(difluoro)methoxy]phenyl]-2-[1-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide
• PubChem CID: 4041363
• Molecular Formula: C27H24ClF2N3O5S
• Molecular Weight: 576.02 g/mol
• Exact Mass: 575.11
• IUPAC Name: N-[4-[chloro(difluoro)methoxy]phenyl]-2-[1-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide
• SMILES: COc1ccc(CN2C(=S)N(c3ccc(OC)cc3)C(=O)C2CC(=O)Nc2ccc(OC(F)(F)Cl)cc2)cc1
• InChI: InChI=1S/C27H24ClF2N3O5S/c1-36-20-9-3-17(4-10-20)16-32-23(25(35)33(26(32)39)19-7-13-21(37-2)14-8-19)15-24(34)31-18-5-11-22(12-6-18)38-27(28,29)30/h3-14,23H,15-16H2,1-2H3,(H,31,34)
• InChIKey: VIXJDHHELUEROY-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 80.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.02
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-2-[1-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide?

The IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-2-[1-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide (CID 4041363) is N-[4-[chloro(difluoro)methoxy]phenyl]-2-[1-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide.

What is the SMILES notation for N-[4-[chloro(difluoro)methoxy]phenyl]-2-[1-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide?

The canonical SMILES for N-[4-[chloro(difluoro)methoxy]phenyl]-2-[1-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide is COc1ccc(CN2C(=S)N(c3ccc(OC)cc3)C(=O)C2CC(=O)Nc2ccc(OC(F)(F)Cl)cc2)cc1.

What is the InChIKey of N-[4-[chloro(difluoro)methoxy]phenyl]-2-[1-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide?

The InChIKey is VIXJDHHELUEROY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClF2N3O5S/c1-36-20-9-3-17(4-10-20)16-32-23(25(35)33(26(32)39)19-7-13-21(37-2)14-8-19)15-24(34)31-18-5-11-22(12-6-18)38-27(28,29)30/h3-14,23H,15-16H2,1-2H3,(H,31,34).

What are the key properties of N-[4-[chloro(difluoro)methoxy]phenyl]-2-[1-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide?

N-[4-[chloro(difluoro)methoxy]phenyl]-2-[1-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide has a molecular weight of 576.02 g/mol, XLogP of 5.40, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[chloro(difluoro)methoxy]phenyl]-2-[1-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide is sourced from PubChem (CID 4041363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).