4-chloro-N-[3-(4-fluorophenyl)-5-[2-(methylamino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide

C19H16ClFN4O3S — CID 2892235

IUPAC4-chloro-N-[3-(4-fluorophenyl)-5-[2-(methylamino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide
SMILESCNC(=O)CC1C(=O)N(c2ccc(F)cc2)C(=S)N1NC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C19H16ClFN4O3S/c1-22-16(26)10-15-18(28)24(14-8-6-13(21)7-9-14)19(29)25(15)23-17(27)11-2-4-12(20)5-3-11/h2-9,15H,10H2,1H3,(H,22,26)(H,23,27)
InChIKeyXCTWVIPYRWLSIE-UHFFFAOYSA-N
MW434.88 g/mol
LogP2.26
Rot. Bonds5

About 4-chloro-N-[3-(4-fluorophenyl)-5-[2-(methylamino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide

4-chloro-N-[3-(4-fluorophenyl)-5-[2-(methylamino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide (PubChem CID 2892235) has the molecular formula C19H16ClFN4O3S and a molecular weight of 434.88 g/mol. Its IUPAC name is 4-chloro-N-[3-(4-fluorophenyl)-5-[2-(methylamino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[3-(4-fluorophenyl)-5-[2-(methylamino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide
PubChem CID2892235
Molecular FormulaC19H16ClFN4O3S
Molecular Weight434.88 g/mol
Exact Mass434.06
IUPAC Name4-chloro-N-[3-(4-fluorophenyl)-5-[2-(methylamino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide
SMILESCNC(=O)CC1C(=O)N(c2ccc(F)cc2)C(=S)N1NC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C19H16ClFN4O3S/c1-22-16(26)10-15-18(28)24(14-8-6-13(21)7-9-14)19(29)25(15)23-17(27)11-2-4-12(20)5-3-11/h2-9,15H,10H2,1H3,(H,22,26)(H,23,27)
InChIKeyXCTWVIPYRWLSIE-UHFFFAOYSA-N
XLogP2.26
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.88
LogP ≤ 52.26
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-((4-fluorophenyl)amino)-2-oxoethyl)-3-methyl-4-oxo-2-thioxoimidazolidin-1-yl)benzamide
CID 3712342
4-bromo-N-(5-{2-[(2-fluorophenyl)amino]-2-oxoethyl}-3-methyl-4-oxo-2-thioxoimidazolidin-1-yl)benzamide
CID 3985294
N-[2-[1-(3-chlorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]-4-fluorobenzamide
CID 46939321
N-(4-chlorobenzoyl)-N'-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)thiourea
CID 5013108
N-(5-{2-[(2-chlorophenyl)amino]-2-oxoethyl}-3-ethyl-4-oxo-2-thioxo-1-imidazolidinyl)-3-fluorobenzamide
CID 2892200
N-{3-(4-chlorophenyl)-5-[2-(methylamino)-2-oxoethyl]-4-oxo-2-thioxoimidazolidin-1-yl}-3-fluorobenzamide
CID 5223151
N-[5-(2-amino-2-oxoethyl)-4-oxo-3-phenyl-2-thioxoimidazolidin-1-yl]benzamide
CID 3589854
4-chloro-N-(3-methyl-4-oxo-5-{2-oxo-2-[(2-phenylethyl)amino]ethyl}-2-thioxoimidazolidin-1-yl)benzamide
CID 3784822
N-[5-(2-amino-2-oxoethyl)-3-(4-chlorophenyl)-4-oxo-2-thioxoimidazolidin-1-yl]-3-fluorobenzamide
CID 4275846
N-{3-Benzyl-5-[(2,4-dimethyl-phenylcarbamoyl)-methyl]-4-oxo-2-thioxo-imidazolidin-1-yl}-3-fluoro-benzamide
CID 4601442
N-[2-[1-(4-chlorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]-4-fluorobenzamide
CID 21428932
US10233182, Example 43
CID 118425067

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[3-(4-fluorophenyl)-5-[2-(methylamino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide?
The IUPAC name of 4-chloro-N-[3-(4-fluorophenyl)-5-[2-(methylamino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide (CID 2892235) is 4-chloro-N-[3-(4-fluorophenyl)-5-[2-(methylamino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide.
What is the SMILES notation for 4-chloro-N-[3-(4-fluorophenyl)-5-[2-(methylamino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide?
The canonical SMILES for 4-chloro-N-[3-(4-fluorophenyl)-5-[2-(methylamino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide is CNC(=O)CC1C(=O)N(c2ccc(F)cc2)C(=S)N1NC(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[3-(4-fluorophenyl)-5-[2-(methylamino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide?
The InChIKey is XCTWVIPYRWLSIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClFN4O3S/c1-22-16(26)10-15-18(28)24(14-8-6-13(21)7-9-14)19(29)25(15)23-17(27)11-2-4-12(20)5-3-11/h2-9,15H,10H2,1H3,(H,22,26)(H,23,27).
What are the key properties of 4-chloro-N-[3-(4-fluorophenyl)-5-[2-(methylamino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide?
4-chloro-N-[3-(4-fluorophenyl)-5-[2-(methylamino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide has a molecular weight of 434.88 g/mol, XLogP of 2.26, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[3-(4-fluorophenyl)-5-[2-(methylamino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide is sourced from PubChem (CID 2892235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).