2-[(4S)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide

C27H26FN3O4S — CID 1130400

IUPAC2-[(4S)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide
SMILESCOc1ccc(CCN2C(=S)N(c3ccccc3)C(=O)[C@@H]2CC(=O)Nc2ccc(F)cc2)cc1OC
InChIInChI=1S/C27H26FN3O4S/c1-34-23-13-8-18(16-24(23)35-2)14-15-30-22(17-25(32)29-20-11-9-19(28)10-12-20)26(33)31(27(30)36)21-6-4-3-5-7-21/h3-13,16,22H,14-15,17H2,1-2H3,(H,29,32)/t22-/m0/s1
InChIKeyWYTLWQMDYSGRCD-QFIPXVFZSA-N
MW507.59 g/mol
LogP4.42
Rot. Bonds9

About 2-[(4S)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide

2-[(4S)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide (PubChem CID 1130400) has the molecular formula C27H26FN3O4S and a molecular weight of 507.59 g/mol. Its IUPAC name is 2-[(4S)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[(4S)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide
PubChem CID1130400
Molecular FormulaC27H26FN3O4S
Molecular Weight507.59 g/mol
Exact Mass507.16
IUPAC Name2-[(4S)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide
SMILESCOc1ccc(CCN2C(=S)N(c3ccccc3)C(=O)[C@@H]2CC(=O)Nc2ccc(F)cc2)cc1OC
InChIInChI=1S/C27H26FN3O4S/c1-34-23-13-8-18(16-24(23)35-2)14-15-30-22(17-25(32)29-20-11-9-19(28)10-12-20)26(33)31(27(30)36)21-6-4-3-5-7-21/h3-13,16,22H,14-15,17H2,1-2H3,(H,29,32)/t22-/m0/s1
InChIKeyWYTLWQMDYSGRCD-QFIPXVFZSA-N
XLogP4.42
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.59
LogP ≤ 54.42
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-[[2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
CID 4674137
N-(4-methoxyphenyl)-2-[3-[2-(4-methoxyphenyl)ethyl]-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl]acetamide
CID 3140278
2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-1-(4-fluorophenyl)-2,5-dioxoimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide
CID 17382363
N-(4-bromophenyl)-2-[3-[(3,4-dimethoxyphenyl)methyl]-1-(4-fluorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide
CID 4207218
2-[(4R)-3-[(3,4-dimethoxyphenyl)methyl]-1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide
CID 40805632
2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-iodophenyl)acetamide
CID 3612106
N-(4-fluorophenyl)-2-[(4S)-3-[(4-methoxyphenyl)methyl]-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl]acetamide
CID 1347932
2-[3-[(4-fluorophenyl)methyl]-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide
CID 3750214
2-[3-[2-(4-fluorophenyl)ethyl]-1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(3-methoxyphenyl)acetamide
CID 3800681
ethyl 4-[(4R)-4-[2-(4-fluoroanilino)-2-oxoethyl]-5-oxo-3-(2-phenylethyl)-2-sulfanylideneimidazolidin-1-yl]benzoate
CID 41001877
ethyl 4-[(4S)-4-[2-(4-fluoroanilino)-2-oxoethyl]-5-oxo-3-(2-phenylethyl)-2-sulfanylideneimidazolidin-1-yl]benzoate
CID 41001876
ethyl 4-[[2-[(4S)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dioxo-1-phenylimidazolidin-4-yl]acetyl]amino]benzoate
CID 94856434

Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide?
The IUPAC name of 2-[(4S)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide (CID 1130400) is 2-[(4S)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide.
What is the SMILES notation for 2-[(4S)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide?
The canonical SMILES for 2-[(4S)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide is COc1ccc(CCN2C(=S)N(c3ccccc3)C(=O)[C@@H]2CC(=O)Nc2ccc(F)cc2)cc1OC.
What is the InChIKey of 2-[(4S)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide?
The InChIKey is WYTLWQMDYSGRCD-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H26FN3O4S/c1-34-23-13-8-18(16-24(23)35-2)14-15-30-22(17-25(32)29-20-11-9-19(28)10-12-20)26(33)31(27(30)36)21-6-4-3-5-7-21/h3-13,16,22H,14-15,17H2,1-2H3,(H,29,32)/t22-/m0/s1.
What are the key properties of 2-[(4S)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide?
2-[(4S)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide has a molecular weight of 507.59 g/mol, XLogP of 4.42, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 1130400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).