4-bromo-N-[5-[2-(2-fluoroanilino)-2-oxoethyl]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide

C19H16BrFN4O3S — CID 3985294

IUPAC4-bromo-N-[5-[2-(2-fluoroanilino)-2-oxoethyl]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide
SMILESCN1C(=O)C(CC(=O)Nc2ccccc2F)N(NC(=O)c2ccc(Br)cc2)C1=S
InChIInChI=1S/C19H16BrFN4O3S/c1-24-18(28)15(10-16(26)22-14-5-3-2-4-13(14)21)25(19(24)29)23-17(27)11-6-8-12(20)9-7-11/h2-9,15H,10H2,1H3,(H,22,26)(H,23,27)
InChIKeyRPAUZXHQHCSHKS-UHFFFAOYSA-N
MW479.33 g/mol
LogP2.69
Rot. Bonds5

About 4-bromo-N-[5-[2-(2-fluoroanilino)-2-oxoethyl]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide

4-bromo-N-[5-[2-(2-fluoroanilino)-2-oxoethyl]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide (PubChem CID 3985294) has the molecular formula C19H16BrFN4O3S and a molecular weight of 479.33 g/mol. Its IUPAC name is 4-bromo-N-[5-[2-(2-fluoroanilino)-2-oxoethyl]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[5-[2-(2-fluoroanilino)-2-oxoethyl]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide
PubChem CID3985294
Molecular FormulaC19H16BrFN4O3S
Molecular Weight479.33 g/mol
Exact Mass478.01
IUPAC Name4-bromo-N-[5-[2-(2-fluoroanilino)-2-oxoethyl]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide
SMILESCN1C(=O)C(CC(=O)Nc2ccccc2F)N(NC(=O)c2ccc(Br)cc2)C1=S
InChIInChI=1S/C19H16BrFN4O3S/c1-24-18(28)15(10-16(26)22-14-5-3-2-4-13(14)21)25(19(24)29)23-17(27)11-6-8-12(20)9-7-11/h2-9,15H,10H2,1H3,(H,22,26)(H,23,27)
InChIKeyRPAUZXHQHCSHKS-UHFFFAOYSA-N
XLogP2.69
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.33
LogP ≤ 52.69
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-bromo-N-[5-[2-(2-fluoroanilino)-2-oxoethyl]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide?
The IUPAC name of 4-bromo-N-[5-[2-(2-fluoroanilino)-2-oxoethyl]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide (CID 3985294) is 4-bromo-N-[5-[2-(2-fluoroanilino)-2-oxoethyl]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide.
What is the SMILES notation for 4-bromo-N-[5-[2-(2-fluoroanilino)-2-oxoethyl]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide?
The canonical SMILES for 4-bromo-N-[5-[2-(2-fluoroanilino)-2-oxoethyl]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide is CN1C(=O)C(CC(=O)Nc2ccccc2F)N(NC(=O)c2ccc(Br)cc2)C1=S.
What is the InChIKey of 4-bromo-N-[5-[2-(2-fluoroanilino)-2-oxoethyl]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide?
The InChIKey is RPAUZXHQHCSHKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrFN4O3S/c1-24-18(28)15(10-16(26)22-14-5-3-2-4-13(14)21)25(19(24)29)23-17(27)11-6-8-12(20)9-7-11/h2-9,15H,10H2,1H3,(H,22,26)(H,23,27).
What are the key properties of 4-bromo-N-[5-[2-(2-fluoroanilino)-2-oxoethyl]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide?
4-bromo-N-[5-[2-(2-fluoroanilino)-2-oxoethyl]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide has a molecular weight of 479.33 g/mol, XLogP of 2.69, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[5-[2-(2-fluoroanilino)-2-oxoethyl]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide is sourced from PubChem (CID 3985294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).