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

C25H23ClN4O3S — CID 2936934

IUPAC2-[1-(4-chlorophenyl)-5-oxo-3-(2-pyridin-4-ylethyl)-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CC2C(=O)N(c3ccc(Cl)cc3)C(=S)N2CCc2ccncc2)cc1
InChIInChI=1S/C25H23ClN4O3S/c1-33-21-8-4-19(5-9-21)28-23(31)16-22-24(32)30(20-6-2-18(26)3-7-20)25(34)29(22)15-12-17-10-13-27-14-11-17/h2-11,13-14,22H,12,15-16H2,1H3,(H,28,31)
InChIKeyYDHQSPIGUIXMMU-UHFFFAOYSA-N
MW495.00 g/mol
LogP4.32
Rot. Bonds8

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

2-[1-(4-chlorophenyl)-5-oxo-3-(2-pyridin-4-ylethyl)-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide (PubChem CID 2936934) 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-4-ylethyl)-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[1-(4-chlorophenyl)-5-oxo-3-(2-pyridin-4-ylethyl)-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide
PubChem CID2936934
Molecular FormulaC25H23ClN4O3S
Molecular Weight495.00 g/mol
Exact Mass494.12
IUPAC Name2-[1-(4-chlorophenyl)-5-oxo-3-(2-pyridin-4-ylethyl)-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CC2C(=O)N(c3ccc(Cl)cc3)C(=S)N2CCc2ccncc2)cc1
InChIInChI=1S/C25H23ClN4O3S/c1-33-21-8-4-19(5-9-21)28-23(31)16-22-24(32)30(20-6-2-18(26)3-7-20)25(34)29(22)15-12-17-10-13-27-14-11-17/h2-11,13-14,22H,12,15-16H2,1H3,(H,28,31)
InChIKeyYDHQSPIGUIXMMU-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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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-chlorophenyl)-5-oxo-3-(2-pyridin-4-ylethyl)-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide?
The IUPAC name of 2-[1-(4-chlorophenyl)-5-oxo-3-(2-pyridin-4-ylethyl)-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide (CID 2936934) is 2-[1-(4-chlorophenyl)-5-oxo-3-(2-pyridin-4-ylethyl)-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[1-(4-chlorophenyl)-5-oxo-3-(2-pyridin-4-ylethyl)-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide?
The canonical SMILES for 2-[1-(4-chlorophenyl)-5-oxo-3-(2-pyridin-4-ylethyl)-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide is COc1ccc(NC(=O)CC2C(=O)N(c3ccc(Cl)cc3)C(=S)N2CCc2ccncc2)cc1.
What is the InChIKey of 2-[1-(4-chlorophenyl)-5-oxo-3-(2-pyridin-4-ylethyl)-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide?
The InChIKey is YDHQSPIGUIXMMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN4O3S/c1-33-21-8-4-19(5-9-21)28-23(31)16-22-24(32)30(20-6-2-18(26)3-7-20)25(34)29(22)15-12-17-10-13-27-14-11-17/h2-11,13-14,22H,12,15-16H2,1H3,(H,28,31).
What are the key properties of 2-[1-(4-chlorophenyl)-5-oxo-3-(2-pyridin-4-ylethyl)-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide?
2-[1-(4-chlorophenyl)-5-oxo-3-(2-pyridin-4-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-4-ylethyl)-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 2936934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).