2-[(4S)-3-[(2-acetamidoacetyl)amino]-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl]-N-(3-chlorophenyl)acetamide

C21H20ClN5O4S — CID 25305618

IUPAC2-[(4S)-3-[(2-acetamidoacetyl)amino]-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl]-N-(3-chlorophenyl)acetamide
SMILESCC(=O)NCC(=O)NN1C(=S)N(c2ccccc2)C(=O)[C@@H]1CC(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C21H20ClN5O4S/c1-13(28)23-12-19(30)25-27-17(11-18(29)24-15-7-5-6-14(22)10-15)20(31)26(21(27)32)16-8-3-2-4-9-16/h2-10,17H,11-12H2,1H3,(H,23,28)(H,24,29)(H,25,30)/t17-/m0/s1
InChIKeyYFZNYAPFGFTUMR-KRWDZBQOSA-N
MW473.94 g/mol
LogP1.84
Rot. Bonds7

About 2-[(4S)-3-[(2-acetamidoacetyl)amino]-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl]-N-(3-chlorophenyl)acetamide

2-[(4S)-3-[(2-acetamidoacetyl)amino]-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl]-N-(3-chlorophenyl)acetamide (PubChem CID 25305618) has the molecular formula C21H20ClN5O4S and a molecular weight of 473.94 g/mol. Its IUPAC name is 2-[(4S)-3-[(2-acetamidoacetyl)amino]-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl]-N-(3-chlorophenyl)acetamide.

Molecular Properties

Compound Name2-[(4S)-3-[(2-acetamidoacetyl)amino]-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl]-N-(3-chlorophenyl)acetamide
PubChem CID25305618
Molecular FormulaC21H20ClN5O4S
Molecular Weight473.94 g/mol
Exact Mass473.09
IUPAC Name2-[(4S)-3-[(2-acetamidoacetyl)amino]-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl]-N-(3-chlorophenyl)acetamide
SMILESCC(=O)NCC(=O)NN1C(=S)N(c2ccccc2)C(=O)[C@@H]1CC(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C21H20ClN5O4S/c1-13(28)23-12-19(30)25-27-17(11-18(29)24-15-7-5-6-14(22)10-15)20(31)26(21(27)32)16-8-3-2-4-9-16/h2-10,17H,11-12H2,1H3,(H,23,28)(H,24,29)(H,25,30)/t17-/m0/s1
InChIKeyYFZNYAPFGFTUMR-KRWDZBQOSA-N
XLogP1.84
TPSA110.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.94
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[5-[2-(3-chloroanilino)-2-oxoethyl]-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzamide
CID 4083143
N-[(5R)-5-(2-anilino-2-oxoethyl)-3-(4-chlorophenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]hexanamide
CID 41067075
2-[(4R)-3-acetamido-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl]-N-(4-methylphenyl)acetamide
CID 7456206
N-[5-[2-(3,5-dichloroanilino)-2-oxoethyl]-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]-4-methoxybenzamide
CID 4247107
3-fluoro-N-[5-[2-(3-methylanilino)-2-oxoethyl]-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]benzamide
CID 4099310
2-[1-(3-chlorophenyl)-3-[2-(4-chlorophenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-phenylacetamide
CID 3457715
4-bromo-N-[(5R)-5-[2-(3-chloroanilino)-2-oxoethyl]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide
CID 1046458
2-[3-[2-(4-chlorophenyl)ethyl]-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl]-N-phenylacetamide
CID 4202324
methyl 2-[5-[2-(4-chloroanilino)-2-oxoethyl]-3-(3-chlorophenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
CID 3842139
N-[(5S)-3-(4-chlorophenyl)-5-[2-(3-ethoxyanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]pyridine-4-carboxamide
CID 98308067
N-[3-benzyl-5-[2-(3-chloroanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]-4-fluorobenzamide
CID 19584802
4-chloro-N-[4-oxo-5-[2-oxo-2-(4-propoxyanilino)ethyl]-3-phenyl-2-sulfanylideneimidazolidin-1-yl]benzamide
CID 4116473

Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-3-[(2-acetamidoacetyl)amino]-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl]-N-(3-chlorophenyl)acetamide?
The IUPAC name of 2-[(4S)-3-[(2-acetamidoacetyl)amino]-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl]-N-(3-chlorophenyl)acetamide (CID 25305618) is 2-[(4S)-3-[(2-acetamidoacetyl)amino]-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl]-N-(3-chlorophenyl)acetamide.
What is the SMILES notation for 2-[(4S)-3-[(2-acetamidoacetyl)amino]-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl]-N-(3-chlorophenyl)acetamide?
The canonical SMILES for 2-[(4S)-3-[(2-acetamidoacetyl)amino]-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl]-N-(3-chlorophenyl)acetamide is CC(=O)NCC(=O)NN1C(=S)N(c2ccccc2)C(=O)[C@@H]1CC(=O)Nc1cccc(Cl)c1.
What is the InChIKey of 2-[(4S)-3-[(2-acetamidoacetyl)amino]-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl]-N-(3-chlorophenyl)acetamide?
The InChIKey is YFZNYAPFGFTUMR-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H20ClN5O4S/c1-13(28)23-12-19(30)25-27-17(11-18(29)24-15-7-5-6-14(22)10-15)20(31)26(21(27)32)16-8-3-2-4-9-16/h2-10,17H,11-12H2,1H3,(H,23,28)(H,24,29)(H,25,30)/t17-/m0/s1.
What are the key properties of 2-[(4S)-3-[(2-acetamidoacetyl)amino]-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl]-N-(3-chlorophenyl)acetamide?
2-[(4S)-3-[(2-acetamidoacetyl)amino]-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl]-N-(3-chlorophenyl)acetamide has a molecular weight of 473.94 g/mol, XLogP of 1.84, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-3-[(2-acetamidoacetyl)amino]-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl]-N-(3-chlorophenyl)acetamide is sourced from PubChem (CID 25305618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).