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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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).