2-[1-(4-chlorophenyl)-5-oxo-3-(2-pyridin-2-ylethyl)-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide

C25H23ClN4O3S — CID 3801644

IUPAC2-[1-(4-chlorophenyl)-5-oxo-3-(2-pyridin-2-ylethyl)-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CC2C(=O)N(c3ccc(Cl)cc3)C(=S)N2CCc2ccccn2)cc1
InChIInChI=1S/C25H23ClN4O3S/c1-33-21-11-7-19(8-12-21)28-23(31)16-22-24(32)30(20-9-5-17(26)6-10-20)25(34)29(22)15-13-18-4-2-3-14-27-18/h2-12,14,22H,13,15-16H2,1H3,(H,28,31)
InChIKeyYYESYVIBDNGBSW-UHFFFAOYSA-N
MW495.00 g/mol
LogP4.32
Rot. Bonds8

About 2-[1-(4-chlorophenyl)-5-oxo-3-(2-pyridin-2-ylethyl)-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide

2-[1-(4-chlorophenyl)-5-oxo-3-(2-pyridin-2-ylethyl)-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide (PubChem CID 3801644) has the molecular formula C25H23ClN4O3S and a molecular weight of 495.00 g/mol. Its IUPAC name is 2-[1-(4-chlorophenyl)-5-oxo-3-(2-pyridin-2-ylethyl)-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[1-(4-chlorophenyl)-5-oxo-3-(2-pyridin-2-ylethyl)-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide
PubChem CID3801644
Molecular FormulaC25H23ClN4O3S
Molecular Weight495.00 g/mol
Exact Mass494.12
IUPAC Name2-[1-(4-chlorophenyl)-5-oxo-3-(2-pyridin-2-ylethyl)-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CC2C(=O)N(c3ccc(Cl)cc3)C(=S)N2CCc2ccccn2)cc1
InChIInChI=1S/C25H23ClN4O3S/c1-33-21-11-7-19(8-12-21)28-23(31)16-22-24(32)30(20-9-5-17(26)6-10-20)25(34)29(22)15-13-18-4-2-3-14-27-18/h2-12,14,22H,13,15-16H2,1H3,(H,28,31)
InChIKeyYYESYVIBDNGBSW-UHFFFAOYSA-N
XLogP4.32
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.00
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 2936934
CID 2936934
CID 2936303
CID 2936303
CID 2949800
CID 2949800
CID 2962731
CID 2962731
CID 16022114
CID 16022114
CID 3165115
CID 3165115
CID 4918707
CID 4918707
CID 2936988
CID 2936988
CID 2961803
CID 2961803
CID 4918660
CID 4918660
CID 4918661
CID 4918661
CID 4918671
CID 4918671

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-chlorophenyl)-5-oxo-3-(2-pyridin-2-ylethyl)-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide?
The IUPAC name of 2-[1-(4-chlorophenyl)-5-oxo-3-(2-pyridin-2-ylethyl)-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide (CID 3801644) is 2-[1-(4-chlorophenyl)-5-oxo-3-(2-pyridin-2-ylethyl)-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[1-(4-chlorophenyl)-5-oxo-3-(2-pyridin-2-ylethyl)-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide?
The canonical SMILES for 2-[1-(4-chlorophenyl)-5-oxo-3-(2-pyridin-2-ylethyl)-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide is COc1ccc(NC(=O)CC2C(=O)N(c3ccc(Cl)cc3)C(=S)N2CCc2ccccn2)cc1.
What is the InChIKey of 2-[1-(4-chlorophenyl)-5-oxo-3-(2-pyridin-2-ylethyl)-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide?
The InChIKey is YYESYVIBDNGBSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN4O3S/c1-33-21-11-7-19(8-12-21)28-23(31)16-22-24(32)30(20-9-5-17(26)6-10-20)25(34)29(22)15-13-18-4-2-3-14-27-18/h2-12,14,22H,13,15-16H2,1H3,(H,28,31).
What are the key properties of 2-[1-(4-chlorophenyl)-5-oxo-3-(2-pyridin-2-ylethyl)-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide?
2-[1-(4-chlorophenyl)-5-oxo-3-(2-pyridin-2-ylethyl)-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide has a molecular weight of 495.00 g/mol, XLogP of 4.32, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-chlorophenyl)-5-oxo-3-(2-pyridin-2-ylethyl)-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 3801644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).