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

C24H21ClN4O3S — CID 1272392

IUPAC2-[(4S)-1-(4-chlorophenyl)-5-oxo-3-(pyridin-3-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)C[C@H]2C(=O)N(c3ccc(Cl)cc3)C(=S)N2Cc2cccnc2)cc1
InChIInChI=1S/C24H21ClN4O3S/c1-32-20-10-6-18(7-11-20)27-22(30)13-21-23(31)29(19-8-4-17(25)5-9-19)24(33)28(21)15-16-3-2-12-26-14-16/h2-12,14,21H,13,15H2,1H3,(H,27,30)/t21-/m0/s1
InChIKeyXYIBTRRXALYDCF-NRFANRHFSA-N
MW480.98 g/mol
LogP4.27
Rot. Bonds7

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

2-[(4S)-1-(4-chlorophenyl)-5-oxo-3-(pyridin-3-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide (PubChem CID 1272392) has the molecular formula C24H21ClN4O3S and a molecular weight of 480.98 g/mol. Its IUPAC name is 2-[(4S)-1-(4-chlorophenyl)-5-oxo-3-(pyridin-3-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[(4S)-1-(4-chlorophenyl)-5-oxo-3-(pyridin-3-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide
PubChem CID1272392
Molecular FormulaC24H21ClN4O3S
Molecular Weight480.98 g/mol
Exact Mass480.10
IUPAC Name2-[(4S)-1-(4-chlorophenyl)-5-oxo-3-(pyridin-3-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)C[C@H]2C(=O)N(c3ccc(Cl)cc3)C(=S)N2Cc2cccnc2)cc1
InChIInChI=1S/C24H21ClN4O3S/c1-32-20-10-6-18(7-11-20)27-22(30)13-21-23(31)29(19-8-4-17(25)5-9-19)24(33)28(21)15-16-3-2-12-26-14-16/h2-12,14,21H,13,15H2,1H3,(H,27,30)/t21-/m0/s1
InChIKeyXYIBTRRXALYDCF-NRFANRHFSA-N
XLogP4.27
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.98
LogP ≤ 54.27
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

ethyl 4-[4-[2-(4-methoxyanilino)-2-oxoethyl]-5-oxo-3-(pyridin-3-ylmethyl)-2-sulfanylideneimidazolidin-1-yl]benzoate
CID 3900718
2-[1-(4-chlorophenyl)-3-[(4-fluorophenyl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide
CID 4548669
N-(4-methoxyphenyl)-2-[1-(4-methylphenyl)-2,5-dioxo-3-(pyridin-3-ylmethyl)imidazolidin-4-yl]acetamide
CID 3165121
N-(4-methoxyphenyl)-2-[(4R)-3-[(4-methoxyphenyl)methyl]-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl]acetamide
CID 40807784
N-(4-chlorophenyl)-2-[(4S)-1-(4-methoxyphenyl)-5-oxo-3-(2-phenylethyl)-2-sulfanylideneimidazolidin-4-yl]acetamide
CID 28776817
methyl 4-[[2-[(4R)-3-benzyl-1-(4-chlorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
CID 40948593
N-(4-methoxyphenyl)-2-[(4S)-5-oxo-1-(2-phenylethyl)-3-(pyridin-3-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]acetamide
CID 40783351
methyl 4-[[2-[1-(4-chlorophenyl)-3-[(4-chlorophenyl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
CID 3375224
N-(4-chlorophenyl)-2-[(4S)-1-(4-methoxyphenyl)-3-[(3-methoxyphenyl)methyl]-2,5-dioxoimidazolidin-4-yl]acetamide
CID 41001990
ethyl 4-[[2-[(4S)-1-(4-fluorophenyl)-5-oxo-3-(pyridin-3-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
CID 41201267
N-(4-fluorophenyl)-2-[(4S)-3-[(4-methoxyphenyl)methyl]-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl]acetamide
CID 1347932
N-[4-[chloro(difluoro)methoxy]phenyl]-2-[1-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide
CID 4041363

Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-1-(4-chlorophenyl)-5-oxo-3-(pyridin-3-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide?
The IUPAC name of 2-[(4S)-1-(4-chlorophenyl)-5-oxo-3-(pyridin-3-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide (CID 1272392) is 2-[(4S)-1-(4-chlorophenyl)-5-oxo-3-(pyridin-3-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[(4S)-1-(4-chlorophenyl)-5-oxo-3-(pyridin-3-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide?
The canonical SMILES for 2-[(4S)-1-(4-chlorophenyl)-5-oxo-3-(pyridin-3-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide is COc1ccc(NC(=O)C[C@H]2C(=O)N(c3ccc(Cl)cc3)C(=S)N2Cc2cccnc2)cc1.
What is the InChIKey of 2-[(4S)-1-(4-chlorophenyl)-5-oxo-3-(pyridin-3-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide?
The InChIKey is XYIBTRRXALYDCF-NRFANRHFSA-N. The full InChI is InChI=1S/C24H21ClN4O3S/c1-32-20-10-6-18(7-11-20)27-22(30)13-21-23(31)29(19-8-4-17(25)5-9-19)24(33)28(21)15-16-3-2-12-26-14-16/h2-12,14,21H,13,15H2,1H3,(H,27,30)/t21-/m0/s1.
What are the key properties of 2-[(4S)-1-(4-chlorophenyl)-5-oxo-3-(pyridin-3-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide?
2-[(4S)-1-(4-chlorophenyl)-5-oxo-3-(pyridin-3-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide has a molecular weight of 480.98 g/mol, XLogP of 4.27, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-1-(4-chlorophenyl)-5-oxo-3-(pyridin-3-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 1272392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).