N-[4-chloro-3-(4-fluoro-2-pyridinyl)phenyl]-4-(1-oxo-1,2-thiazolidin-2-yl)benzamide;chloromethane;ethene;methanamine

C25H29Cl2FN4O2S — CID 144621315

About N-[4-chloro-3-(4-fluoro-2-pyridinyl)phenyl]-4-(1-oxo-1,2-thiazolidin-2-yl)benzamide;chloromethane;ethene;methanamine

N-[4-chloro-3-(4-fluoro-2-pyridinyl)phenyl]-4-(1-oxo-1,2-thiazolidin-2-yl)benzamide;chloromethane;ethene;methanamine (PubChem CID 144621315) has the molecular formula C25H29Cl2FN4O2S and a molecular weight of 539.50 g/mol. Its IUPAC name is N-[4-chloro-3-(4-fluoro-2-pyridinyl)phenyl]-4-(1-oxo-1,2-thiazolidin-2-yl)benzamide;chloromethane;ethene;methanamine.

Molecular Properties

• Compound Name: N-[4-chloro-3-(4-fluoro-2-pyridinyl)phenyl]-4-(1-oxo-1,2-thiazolidin-2-yl)benzamide;chloromethane;ethene;methanamine
• PubChem CID: 144621315
• Molecular Formula: C25H29Cl2FN4O2S
• Molecular Weight: 539.50 g/mol
• Exact Mass: 538.14
• IUPAC Name: N-[4-chloro-3-(4-fluoro-2-pyridinyl)phenyl]-4-(1-oxo-1,2-thiazolidin-2-yl)benzamide;chloromethane;ethene;methanamine
• SMILES: C=C.CCl.CN.O=C(Nc1ccc(Cl)c(-c2cc(F)ccn2)c1)c1ccc(N2CCCS2=O)cc1
• InChI: InChI=1S/C21H17ClFN3O2S.C2H4.CH3Cl.CH5N/c22-19-7-4-16(13-18(19)20-12-15(23)8-9-24-20)25-21(27)14-2-5-17(6-3-14)26-10-1-11-29(26)28;3*1-2/h2-9,12-13H,1,10-11H2,(H,25,27);1-2H2;1H3;2H2,1H3
• InChIKey: REVHAVAUCNONTJ-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 88.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.50
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(4-fluoro-2-pyridinyl)phenyl]-4-(1-oxo-1,2-thiazolidin-2-yl)benzamide;chloromethane;ethene;methanamine?

The IUPAC name of N-[4-chloro-3-(4-fluoro-2-pyridinyl)phenyl]-4-(1-oxo-1,2-thiazolidin-2-yl)benzamide;chloromethane;ethene;methanamine (CID 144621315) is N-[4-chloro-3-(4-fluoro-2-pyridinyl)phenyl]-4-(1-oxo-1,2-thiazolidin-2-yl)benzamide;chloromethane;ethene;methanamine.

What is the SMILES notation for N-[4-chloro-3-(4-fluoro-2-pyridinyl)phenyl]-4-(1-oxo-1,2-thiazolidin-2-yl)benzamide;chloromethane;ethene;methanamine?

The canonical SMILES for N-[4-chloro-3-(4-fluoro-2-pyridinyl)phenyl]-4-(1-oxo-1,2-thiazolidin-2-yl)benzamide;chloromethane;ethene;methanamine is C=C.CCl.CN.O=C(Nc1ccc(Cl)c(-c2cc(F)ccn2)c1)c1ccc(N2CCCS2=O)cc1.

What is the InChIKey of N-[4-chloro-3-(4-fluoro-2-pyridinyl)phenyl]-4-(1-oxo-1,2-thiazolidin-2-yl)benzamide;chloromethane;ethene;methanamine?

The InChIKey is REVHAVAUCNONTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClFN3O2S.C2H4.CH3Cl.CH5N/c22-19-7-4-16(13-18(19)20-12-15(23)8-9-24-20)25-21(27)14-2-5-17(6-3-14)26-10-1-11-29(26)28;3*1-2/h2-9,12-13H,1,10-11H2,(H,25,27);1-2H2;1H3;2H2,1H3.

What are the key properties of N-[4-chloro-3-(4-fluoro-2-pyridinyl)phenyl]-4-(1-oxo-1,2-thiazolidin-2-yl)benzamide;chloromethane;ethene;methanamine?

N-[4-chloro-3-(4-fluoro-2-pyridinyl)phenyl]-4-(1-oxo-1,2-thiazolidin-2-yl)benzamide;chloromethane;ethene;methanamine has a molecular weight of 539.50 g/mol, XLogP of 5.90, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-chloro-3-(4-fluoro-2-pyridinyl)phenyl]-4-(1-oxo-1,2-thiazolidin-2-yl)benzamide;chloromethane;ethene;methanamine is sourced from PubChem (CID 144621315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).