N-[5-[2-(2,4-dimethylanilino)-2-oxoethyl]-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzamide

C26H23FN4O3S — CID 4577263

IUPACN-[5-[2-(2,4-dimethylanilino)-2-oxoethyl]-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzamide
SMILESCc1ccc(NC(=O)CC2C(=O)N(c3ccccc3)C(=S)N2NC(=O)c2cccc(F)c2)c(C)c1
InChIInChI=1S/C26H23FN4O3S/c1-16-11-12-21(17(2)13-16)28-23(32)15-22-25(34)30(20-9-4-3-5-10-20)26(35)31(22)29-24(33)18-7-6-8-19(27)14-18/h3-14,22H,15H2,1-2H3,(H,28,32)(H,29,33)
InChIKeyJSKVIIFZUGOEDI-UHFFFAOYSA-N
MW490.56 g/mol
LogP4.12
Rot. Bonds6

About N-[5-[2-(2,4-dimethylanilino)-2-oxoethyl]-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzamide

N-[5-[2-(2,4-dimethylanilino)-2-oxoethyl]-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzamide (PubChem CID 4577263) has the molecular formula C26H23FN4O3S and a molecular weight of 490.56 g/mol. Its IUPAC name is N-[5-[2-(2,4-dimethylanilino)-2-oxoethyl]-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzamide.

Molecular Properties

Compound NameN-[5-[2-(2,4-dimethylanilino)-2-oxoethyl]-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzamide
PubChem CID4577263
Molecular FormulaC26H23FN4O3S
Molecular Weight490.56 g/mol
Exact Mass490.15
IUPAC NameN-[5-[2-(2,4-dimethylanilino)-2-oxoethyl]-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzamide
SMILESCc1ccc(NC(=O)CC2C(=O)N(c3ccccc3)C(=S)N2NC(=O)c2cccc(F)c2)c(C)c1
InChIInChI=1S/C26H23FN4O3S/c1-16-11-12-21(17(2)13-16)28-23(32)15-22-25(34)30(20-9-4-3-5-10-20)26(35)31(22)29-24(33)18-7-6-8-19(27)14-18/h3-14,22H,15H2,1-2H3,(H,28,32)(H,29,33)
InChIKeyJSKVIIFZUGOEDI-UHFFFAOYSA-N
XLogP4.12
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.56
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-N-[5-[2-(3-methylanilino)-2-oxoethyl]-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]benzamide
CID 4099310
N-[5-[2-(2,4-dimethylanilino)-2-oxoethyl]-3-ethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide
CID 3288284
N-[5-[2-(3-chloroanilino)-2-oxoethyl]-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzamide
CID 4083143
N-[(5R)-5-[2-(2-chloroanilino)-2-oxoethyl]-3-(4-chlorophenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzamide
CID 1265147
N-[(5S)-3-benzyl-5-[2-(2,4-dimethylanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide
CID 25405501
3-fluoro-N-[(5S)-3-(4-methoxyphenyl)-5-[2-(methylamino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide
CID 1384931
3-fluoro-N-[3-(4-fluorophenyl)-4-oxo-5-[2-oxo-2-(2-phenylethylamino)ethyl]-2-sulfanylideneimidazolidin-1-yl]benzamide
CID 5050446
N-[(5R)-3-ethyl-5-[2-(2-fluoroanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzamide
CID 1206400
N-[5-[2-(3-bromoanilino)-2-oxoethyl]-3-(4-chlorophenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzamide
CID 3555064
ethyl 4-[(4R)-3-[(3-fluorobenzoyl)amino]-4-[2-(4-methoxyanilino)-2-oxoethyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate
CID 1046466
N-[5-(2-anilino-2-oxoethyl)-3-benzyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzamide
CID 4689465
N-[3-benzyl-5-[2-(2-methoxyanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzamide
CID 5171151

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(2,4-dimethylanilino)-2-oxoethyl]-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzamide?
The IUPAC name of N-[5-[2-(2,4-dimethylanilino)-2-oxoethyl]-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzamide (CID 4577263) is N-[5-[2-(2,4-dimethylanilino)-2-oxoethyl]-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzamide.
What is the SMILES notation for N-[5-[2-(2,4-dimethylanilino)-2-oxoethyl]-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzamide?
The canonical SMILES for N-[5-[2-(2,4-dimethylanilino)-2-oxoethyl]-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzamide is Cc1ccc(NC(=O)CC2C(=O)N(c3ccccc3)C(=S)N2NC(=O)c2cccc(F)c2)c(C)c1.
What is the InChIKey of N-[5-[2-(2,4-dimethylanilino)-2-oxoethyl]-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzamide?
The InChIKey is JSKVIIFZUGOEDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN4O3S/c1-16-11-12-21(17(2)13-16)28-23(32)15-22-25(34)30(20-9-4-3-5-10-20)26(35)31(22)29-24(33)18-7-6-8-19(27)14-18/h3-14,22H,15H2,1-2H3,(H,28,32)(H,29,33).
What are the key properties of N-[5-[2-(2,4-dimethylanilino)-2-oxoethyl]-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzamide?
N-[5-[2-(2,4-dimethylanilino)-2-oxoethyl]-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzamide has a molecular weight of 490.56 g/mol, XLogP of 4.12, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(2,4-dimethylanilino)-2-oxoethyl]-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzamide is sourced from PubChem (CID 4577263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).