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

C25H21FN4O3S — CID 4689465

IUPACN-[5-(2-anilino-2-oxoethyl)-3-benzyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzamide
SMILESO=C(CC1C(=O)N(Cc2ccccc2)C(=S)N1NC(=O)c1cccc(F)c1)Nc1ccccc1
InChIInChI=1S/C25H21FN4O3S/c26-19-11-7-10-18(14-19)23(32)28-30-21(15-22(31)27-20-12-5-2-6-13-20)24(33)29(25(30)34)16-17-8-3-1-4-9-17/h1-14,21H,15-16H2,(H,27,31)(H,28,32)
InChIKeyAHZPTGQCTLCHJD-UHFFFAOYSA-N
MW476.53 g/mol
LogP3.50
Rot. Bonds7

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

N-[5-(2-anilino-2-oxoethyl)-3-benzyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzamide (PubChem CID 4689465) has the molecular formula C25H21FN4O3S and a molecular weight of 476.53 g/mol. Its IUPAC name is N-[5-(2-anilino-2-oxoethyl)-3-benzyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzamide.

Molecular Properties

Compound NameN-[5-(2-anilino-2-oxoethyl)-3-benzyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzamide
PubChem CID4689465
Molecular FormulaC25H21FN4O3S
Molecular Weight476.53 g/mol
Exact Mass476.13
IUPAC NameN-[5-(2-anilino-2-oxoethyl)-3-benzyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzamide
SMILESO=C(CC1C(=O)N(Cc2ccccc2)C(=S)N1NC(=O)c1cccc(F)c1)Nc1ccccc1
InChIInChI=1S/C25H21FN4O3S/c26-19-11-7-10-18(14-19)23(32)28-30-21(15-22(31)27-20-12-5-2-6-13-20)24(33)29(25(30)34)16-17-8-3-1-4-9-17/h1-14,21H,15-16H2,(H,27,31)(H,28,32)
InChIKeyAHZPTGQCTLCHJD-UHFFFAOYSA-N
XLogP3.50
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.53
LogP ≤ 53.50
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-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-[3-benzyl-5-[2-(3-chloroanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]-4-fluorobenzamide
CID 19584802
N-[3-benzyl-5-[2-(2-methoxyanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzamide
CID 5171151
N-[3-benzyl-5-[2-(3-methylanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]-4-fluorobenzamide
CID 19585948
N-[5-[2-(3-chloroanilino)-2-oxoethyl]-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzamide
CID 4083143
N-[3-benzyl-5-[2-(4-chloroanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]-4-bromobenzamide
CID 5017596
N-[5-(2-anilino-2-oxoethyl)-3-ethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide
CID 2892403
3-fluoro-N-[5-[2-(3-methylanilino)-2-oxoethyl]-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]benzamide
CID 4099310
N-[(5R)-3-ethyl-5-[2-(2-fluoroanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzamide
CID 1206400
N-[(5S)-3-benzyl-5-[2-(2,4-dimethylanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide
CID 25405501
ethyl 4-[[2-[1-benzyl-3-[(4-bromobenzoyl)amino]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
CID 4249283

Frequently Asked Questions

What is the IUPAC name of N-[5-(2-anilino-2-oxoethyl)-3-benzyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzamide?
The IUPAC name of N-[5-(2-anilino-2-oxoethyl)-3-benzyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzamide (CID 4689465) is N-[5-(2-anilino-2-oxoethyl)-3-benzyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzamide.
What is the SMILES notation for N-[5-(2-anilino-2-oxoethyl)-3-benzyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzamide?
The canonical SMILES for N-[5-(2-anilino-2-oxoethyl)-3-benzyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzamide is O=C(CC1C(=O)N(Cc2ccccc2)C(=S)N1NC(=O)c1cccc(F)c1)Nc1ccccc1.
What is the InChIKey of N-[5-(2-anilino-2-oxoethyl)-3-benzyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzamide?
The InChIKey is AHZPTGQCTLCHJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN4O3S/c26-19-11-7-10-18(14-19)23(32)28-30-21(15-22(31)27-20-12-5-2-6-13-20)24(33)29(25(30)34)16-17-8-3-1-4-9-17/h1-14,21H,15-16H2,(H,27,31)(H,28,32).
What are the key properties of N-[5-(2-anilino-2-oxoethyl)-3-benzyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzamide?
N-[5-(2-anilino-2-oxoethyl)-3-benzyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzamide has a molecular weight of 476.53 g/mol, XLogP of 3.50, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2-anilino-2-oxoethyl)-3-benzyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzamide is sourced from PubChem (CID 4689465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).