N-[3-benzyl-5-[2-(3-methylanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]-4-fluorobenzamide

C26H23FN4O3S — CID 19585948

IUPACN-[3-benzyl-5-[2-(3-methylanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]-4-fluorobenzamide
SMILESCc1cccc(NC(=O)CC2C(=O)N(Cc3ccccc3)C(=S)N2NC(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C26H23FN4O3S/c1-17-6-5-9-21(14-17)28-23(32)15-22-25(34)30(16-18-7-3-2-4-8-18)26(35)31(22)29-24(33)19-10-12-20(27)13-11-19/h2-14,22H,15-16H2,1H3,(H,28,32)(H,29,33)
InChIKeyCZVBGWMLRQFQFC-UHFFFAOYSA-N
MW490.56 g/mol
LogP3.81
Rot. Bonds7

About N-[3-benzyl-5-[2-(3-methylanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]-4-fluorobenzamide

N-[3-benzyl-5-[2-(3-methylanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]-4-fluorobenzamide (PubChem CID 19585948) has the molecular formula C26H23FN4O3S and a molecular weight of 490.56 g/mol. Its IUPAC name is N-[3-benzyl-5-[2-(3-methylanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[3-benzyl-5-[2-(3-methylanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]-4-fluorobenzamide
PubChem CID19585948
Molecular FormulaC26H23FN4O3S
Molecular Weight490.56 g/mol
Exact Mass490.15
IUPAC NameN-[3-benzyl-5-[2-(3-methylanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]-4-fluorobenzamide
SMILESCc1cccc(NC(=O)CC2C(=O)N(Cc3ccccc3)C(=S)N2NC(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C26H23FN4O3S/c1-17-6-5-9-21(14-17)28-23(32)15-22-25(34)30(16-18-7-3-2-4-8-18)26(35)31(22)29-24(33)19-10-12-20(27)13-11-19/h2-14,22H,15-16H2,1H3,(H,28,32)(H,29,33)
InChIKeyCZVBGWMLRQFQFC-UHFFFAOYSA-N
XLogP3.81
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.56
LogP ≤ 53.81
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

N-[3-benzyl-5-[2-(3-chloroanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]-4-fluorobenzamide
CID 19584802
N-[5-(2-anilino-2-oxoethyl)-3-benzyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzamide
CID 4689465
N-[3-benzyl-5-[2-(3-bromoanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzamide
CID 4689163
ethyl 4-[[2-[1-benzyl-3-[(3-fluorobenzoyl)amino]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
CID 5112143
N-[(5S)-3-benzyl-5-[2-(2,4-dimethylanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide
CID 25405501
3-fluoro-N-[5-[2-(3-methylanilino)-2-oxoethyl]-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]benzamide
CID 4099310
N-[3-benzyl-5-[2-(4-chloroanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]-4-bromobenzamide
CID 5017596
ethyl 4-[[2-[1-benzyl-3-[(4-bromobenzoyl)amino]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
CID 4249283
N-[3-benzyl-5-[2-(2-methoxyanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzamide
CID 5171151
N-[5-(2-anilino-2-oxoethyl)-3-ethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide
CID 2892403
4-bromo-N-[3-ethyl-5-[2-(3-methoxyanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide
CID 3343477
N-[3-ethyl-5-[2-(methylamino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]-4-fluorobenzamide
CID 19584922

Frequently Asked Questions

What is the IUPAC name of N-[3-benzyl-5-[2-(3-methylanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]-4-fluorobenzamide?
The IUPAC name of N-[3-benzyl-5-[2-(3-methylanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]-4-fluorobenzamide (CID 19585948) is N-[3-benzyl-5-[2-(3-methylanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]-4-fluorobenzamide.
What is the SMILES notation for N-[3-benzyl-5-[2-(3-methylanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]-4-fluorobenzamide?
The canonical SMILES for N-[3-benzyl-5-[2-(3-methylanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]-4-fluorobenzamide is Cc1cccc(NC(=O)CC2C(=O)N(Cc3ccccc3)C(=S)N2NC(=O)c2ccc(F)cc2)c1.
What is the InChIKey of N-[3-benzyl-5-[2-(3-methylanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]-4-fluorobenzamide?
The InChIKey is CZVBGWMLRQFQFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN4O3S/c1-17-6-5-9-21(14-17)28-23(32)15-22-25(34)30(16-18-7-3-2-4-8-18)26(35)31(22)29-24(33)19-10-12-20(27)13-11-19/h2-14,22H,15-16H2,1H3,(H,28,32)(H,29,33).
What are the key properties of N-[3-benzyl-5-[2-(3-methylanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]-4-fluorobenzamide?
N-[3-benzyl-5-[2-(3-methylanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]-4-fluorobenzamide has a molecular weight of 490.56 g/mol, XLogP of 3.81, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-benzyl-5-[2-(3-methylanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]-4-fluorobenzamide is sourced from PubChem (CID 19585948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).