3-fluoro-N-[5-[2-(3-methylanilino)-2-oxoethyl]-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]benzamide

C25H21FN4O3S — CID 4099310

IUPAC3-fluoro-N-[5-[2-(3-methylanilino)-2-oxoethyl]-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]benzamide
SMILESCc1cccc(NC(=O)CC2C(=O)N(c3ccccc3)C(=S)N2NC(=O)c2cccc(F)c2)c1
InChIInChI=1S/C25H21FN4O3S/c1-16-7-5-10-19(13-16)27-22(31)15-21-24(33)29(20-11-3-2-4-12-20)25(34)30(21)28-23(32)17-8-6-9-18(26)14-17/h2-14,21H,15H2,1H3,(H,27,31)(H,28,32)
InChIKeyHNPACGWEISHTGI-UHFFFAOYSA-N
MW476.53 g/mol
LogP3.81
Rot. Bonds6

About 3-fluoro-N-[5-[2-(3-methylanilino)-2-oxoethyl]-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]benzamide

3-fluoro-N-[5-[2-(3-methylanilino)-2-oxoethyl]-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]benzamide (PubChem CID 4099310) has the molecular formula C25H21FN4O3S and a molecular weight of 476.53 g/mol. Its IUPAC name is 3-fluoro-N-[5-[2-(3-methylanilino)-2-oxoethyl]-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]benzamide.

Molecular Properties

Compound Name3-fluoro-N-[5-[2-(3-methylanilino)-2-oxoethyl]-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]benzamide
PubChem CID4099310
Molecular FormulaC25H21FN4O3S
Molecular Weight476.53 g/mol
Exact Mass476.13
IUPAC Name3-fluoro-N-[5-[2-(3-methylanilino)-2-oxoethyl]-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]benzamide
SMILESCc1cccc(NC(=O)CC2C(=O)N(c3ccccc3)C(=S)N2NC(=O)c2cccc(F)c2)c1
InChIInChI=1S/C25H21FN4O3S/c1-16-7-5-10-19(13-16)27-22(31)15-21-24(33)29(20-11-3-2-4-12-20)25(34)30(21)28-23(32)17-8-6-9-18(26)14-17/h2-14,21H,15H2,1H3,(H,27,31)(H,28,32)
InChIKeyHNPACGWEISHTGI-UHFFFAOYSA-N
XLogP3.81
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.53
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-[5-[2-(3-chloroanilino)-2-oxoethyl]-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzamide
CID 4083143
N-[5-[2-(2,4-dimethylanilino)-2-oxoethyl]-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzamide
CID 4577263
N-[5-[2-(3-bromoanilino)-2-oxoethyl]-3-(4-chlorophenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzamide
CID 3555064
N-[3-benzyl-5-[2-(3-methylanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]-4-fluorobenzamide
CID 19585948
N-[5-(2-anilino-2-oxoethyl)-3-benzyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzamide
CID 4689465
N-[(5R)-5-[2-(2-chloroanilino)-2-oxoethyl]-3-(4-chlorophenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzamide
CID 1265147
N-[3-benzyl-5-[2-(3-bromoanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzamide
CID 4689163
ethyl 4-[(4R)-3-[(3-fluorobenzoyl)amino]-4-[2-(4-methoxyanilino)-2-oxoethyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate
CID 1046466
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
2-[(4R)-3-acetamido-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl]-N-(4-methylphenyl)acetamide
CID 7456206
ethyl 4-[[2-[3-[(3-methoxybenzoyl)amino]-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
CID 4061325

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[5-[2-(3-methylanilino)-2-oxoethyl]-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]benzamide?
The IUPAC name of 3-fluoro-N-[5-[2-(3-methylanilino)-2-oxoethyl]-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]benzamide (CID 4099310) is 3-fluoro-N-[5-[2-(3-methylanilino)-2-oxoethyl]-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]benzamide.
What is the SMILES notation for 3-fluoro-N-[5-[2-(3-methylanilino)-2-oxoethyl]-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]benzamide?
The canonical SMILES for 3-fluoro-N-[5-[2-(3-methylanilino)-2-oxoethyl]-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]benzamide is Cc1cccc(NC(=O)CC2C(=O)N(c3ccccc3)C(=S)N2NC(=O)c2cccc(F)c2)c1.
What is the InChIKey of 3-fluoro-N-[5-[2-(3-methylanilino)-2-oxoethyl]-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]benzamide?
The InChIKey is HNPACGWEISHTGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN4O3S/c1-16-7-5-10-19(13-16)27-22(31)15-21-24(33)29(20-11-3-2-4-12-20)25(34)30(21)28-23(32)17-8-6-9-18(26)14-17/h2-14,21H,15H2,1H3,(H,27,31)(H,28,32).
What are the key properties of 3-fluoro-N-[5-[2-(3-methylanilino)-2-oxoethyl]-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]benzamide?
3-fluoro-N-[5-[2-(3-methylanilino)-2-oxoethyl]-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]benzamide has a molecular weight of 476.53 g/mol, XLogP of 3.81, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[5-[2-(3-methylanilino)-2-oxoethyl]-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]benzamide is sourced from PubChem (CID 4099310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).