(3S)-4-(3-bromo-4-fluorophenyl)-5-(iminomethylidene)-3-pyridin-1-ium-1-yl-6-sulfanylidenepiperidin-2-one

C17H12BrFN3OS+ — CID 176539257

IUPAC(3S)-4-(3-bromo-4-fluorophenyl)-5-(iminomethylidene)-3-pyridin-1-ium-1-yl-6-sulfanylidenepiperidin-2-one
SMILESN=C=C1C(=S)NC(=O)[C@@H]([n+]2ccccc2)C1c1ccc(F)c(Br)c1
InChIInChI=1S/C17H11BrFN3OS/c18-12-8-10(4-5-13(12)19)14-11(9-20)17(24)21-16(23)15(14)22-6-2-1-3-7-22/h1-8,14-15,20H/p+1/t14?,15-/m0/s1
InChIKeyLPOOLOTXSGDMLG-LOACHALJSA-O
MW405.27 g/mol
LogP2.83
Rot. Bonds2

About (3S)-4-(3-bromo-4-fluorophenyl)-5-(iminomethylidene)-3-pyridin-1-ium-1-yl-6-sulfanylidenepiperidin-2-one

(3S)-4-(3-bromo-4-fluorophenyl)-5-(iminomethylidene)-3-pyridin-1-ium-1-yl-6-sulfanylidenepiperidin-2-one (PubChem CID 176539257) has the molecular formula C17H12BrFN3OS+ and a molecular weight of 405.27 g/mol. Its IUPAC name is (3S)-4-(3-bromo-4-fluorophenyl)-5-(iminomethylidene)-3-pyridin-1-ium-1-yl-6-sulfanylidenepiperidin-2-one.

Molecular Properties

Compound Name(3S)-4-(3-bromo-4-fluorophenyl)-5-(iminomethylidene)-3-pyridin-1-ium-1-yl-6-sulfanylidenepiperidin-2-one
PubChem CID176539257
Molecular FormulaC17H12BrFN3OS+
Molecular Weight405.27 g/mol
Exact Mass403.99
IUPAC Name(3S)-4-(3-bromo-4-fluorophenyl)-5-(iminomethylidene)-3-pyridin-1-ium-1-yl-6-sulfanylidenepiperidin-2-one
SMILESN=C=C1C(=S)NC(=O)[C@@H]([n+]2ccccc2)C1c1ccc(F)c(Br)c1
InChIInChI=1S/C17H11BrFN3OS/c18-12-8-10(4-5-13(12)19)14-11(9-20)17(24)21-16(23)15(14)22-6-2-1-3-7-22/h1-8,14-15,20H/p+1/t14?,15-/m0/s1
InChIKeyLPOOLOTXSGDMLG-LOACHALJSA-O
XLogP2.83
TPSA56.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.27
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-(3-bromo-4-fluorophenyl)-5-(iminomethylidene)-3-pyridin-1-ium-1-yl-6-sulfanylidenepiperidin-2-one?
The IUPAC name of (3S)-4-(3-bromo-4-fluorophenyl)-5-(iminomethylidene)-3-pyridin-1-ium-1-yl-6-sulfanylidenepiperidin-2-one (CID 176539257) is (3S)-4-(3-bromo-4-fluorophenyl)-5-(iminomethylidene)-3-pyridin-1-ium-1-yl-6-sulfanylidenepiperidin-2-one.
What is the SMILES notation for (3S)-4-(3-bromo-4-fluorophenyl)-5-(iminomethylidene)-3-pyridin-1-ium-1-yl-6-sulfanylidenepiperidin-2-one?
The canonical SMILES for (3S)-4-(3-bromo-4-fluorophenyl)-5-(iminomethylidene)-3-pyridin-1-ium-1-yl-6-sulfanylidenepiperidin-2-one is N=C=C1C(=S)NC(=O)[C@@H]([n+]2ccccc2)C1c1ccc(F)c(Br)c1.
What is the InChIKey of (3S)-4-(3-bromo-4-fluorophenyl)-5-(iminomethylidene)-3-pyridin-1-ium-1-yl-6-sulfanylidenepiperidin-2-one?
The InChIKey is LPOOLOTXSGDMLG-LOACHALJSA-O. The full InChI is InChI=1S/C17H11BrFN3OS/c18-12-8-10(4-5-13(12)19)14-11(9-20)17(24)21-16(23)15(14)22-6-2-1-3-7-22/h1-8,14-15,20H/p+1/t14?,15-/m0/s1.
What are the key properties of (3S)-4-(3-bromo-4-fluorophenyl)-5-(iminomethylidene)-3-pyridin-1-ium-1-yl-6-sulfanylidenepiperidin-2-one?
(3S)-4-(3-bromo-4-fluorophenyl)-5-(iminomethylidene)-3-pyridin-1-ium-1-yl-6-sulfanylidenepiperidin-2-one has a molecular weight of 405.27 g/mol, XLogP of 2.83, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(3-bromo-4-fluorophenyl)-5-(iminomethylidene)-3-pyridin-1-ium-1-yl-6-sulfanylidenepiperidin-2-one is sourced from PubChem (CID 176539257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).