2-(5-chloro-3-pyridinyl)-1,3-thiazole;2-(5-fluoro-3-pyridinyl)-1,3-thiazole;2-(5-isocyano-3-pyridinyl)-1,3-thiazole;2-pyrimidin-5-yl-1,3-thiazole

C32H20ClFN10S4 — CID 160590293

About 2-(5-chloro-3-pyridinyl)-1,3-thiazole;2-(5-fluoro-3-pyridinyl)-1,3-thiazole;2-(5-isocyano-3-pyridinyl)-1,3-thiazole;2-pyrimidin-5-yl-1,3-thiazole

2-(5-chloro-3-pyridinyl)-1,3-thiazole;2-(5-fluoro-3-pyridinyl)-1,3-thiazole;2-(5-isocyano-3-pyridinyl)-1,3-thiazole;2-pyrimidin-5-yl-1,3-thiazole (PubChem CID 160590293) has the molecular formula C32H20ClFN10S4 and a molecular weight of 727.30 g/mol. Its IUPAC name is 2-(5-chloro-3-pyridinyl)-1,3-thiazole;2-(5-fluoro-3-pyridinyl)-1,3-thiazole;2-(5-isocyano-3-pyridinyl)-1,3-thiazole;2-pyrimidin-5-yl-1,3-thiazole.

Molecular Properties

• Compound Name: 2-(5-chloro-3-pyridinyl)-1,3-thiazole;2-(5-fluoro-3-pyridinyl)-1,3-thiazole;2-(5-isocyano-3-pyridinyl)-1,3-thiazole;2-pyrimidin-5-yl-1,3-thiazole
• PubChem CID: 160590293
• Molecular Formula: C32H20ClFN10S4
• Molecular Weight: 727.30 g/mol
• Exact Mass: 726.04
• IUPAC Name: 2-(5-chloro-3-pyridinyl)-1,3-thiazole;2-(5-fluoro-3-pyridinyl)-1,3-thiazole;2-(5-isocyano-3-pyridinyl)-1,3-thiazole;2-pyrimidin-5-yl-1,3-thiazole
• SMILES: Clc1cncc(-c2nccs2)c1.Fc1cncc(-c2nccs2)c1.[C-]#[N+]c1cncc(-c2nccs2)c1.c1ncc(-c2nccs2)cn1
• InChI: InChI=1S/C9H5N3S.C8H5ClN2S.C8H5FN2S.C7H5N3S/c1-10-8-4-7(5-11-6-8)9-12-2-3-13-9;2*9-7-3-6(4-10-5-7)8-11-1-2-12-8;1-2-11-7(10-1)6-3-8-5-9-4-6/h2-6H;2*1-5H;1-5H
• InChIKey: RCXQPUMEJJIYBX-UHFFFAOYSA-N
• XLogP: 9.56
• TPSA: 120.37 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 4
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	727.30
LogP ≤ 5	9.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-3-pyridinyl)-1,3-thiazole;2-(5-fluoro-3-pyridinyl)-1,3-thiazole;2-(5-isocyano-3-pyridinyl)-1,3-thiazole;2-pyrimidin-5-yl-1,3-thiazole?

The IUPAC name of 2-(5-chloro-3-pyridinyl)-1,3-thiazole;2-(5-fluoro-3-pyridinyl)-1,3-thiazole;2-(5-isocyano-3-pyridinyl)-1,3-thiazole;2-pyrimidin-5-yl-1,3-thiazole (CID 160590293) is 2-(5-chloro-3-pyridinyl)-1,3-thiazole;2-(5-fluoro-3-pyridinyl)-1,3-thiazole;2-(5-isocyano-3-pyridinyl)-1,3-thiazole;2-pyrimidin-5-yl-1,3-thiazole.

What is the SMILES notation for 2-(5-chloro-3-pyridinyl)-1,3-thiazole;2-(5-fluoro-3-pyridinyl)-1,3-thiazole;2-(5-isocyano-3-pyridinyl)-1,3-thiazole;2-pyrimidin-5-yl-1,3-thiazole?

The canonical SMILES for 2-(5-chloro-3-pyridinyl)-1,3-thiazole;2-(5-fluoro-3-pyridinyl)-1,3-thiazole;2-(5-isocyano-3-pyridinyl)-1,3-thiazole;2-pyrimidin-5-yl-1,3-thiazole is Clc1cncc(-c2nccs2)c1.Fc1cncc(-c2nccs2)c1.[C-]#[N+]c1cncc(-c2nccs2)c1.c1ncc(-c2nccs2)cn1.

What is the InChIKey of 2-(5-chloro-3-pyridinyl)-1,3-thiazole;2-(5-fluoro-3-pyridinyl)-1,3-thiazole;2-(5-isocyano-3-pyridinyl)-1,3-thiazole;2-pyrimidin-5-yl-1,3-thiazole?

The InChIKey is RCXQPUMEJJIYBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5N3S.C8H5ClN2S.C8H5FN2S.C7H5N3S/c1-10-8-4-7(5-11-6-8)9-12-2-3-13-9;2*9-7-3-6(4-10-5-7)8-11-1-2-12-8;1-2-11-7(10-1)6-3-8-5-9-4-6/h2-6H;2*1-5H;1-5H.

What are the key properties of 2-(5-chloro-3-pyridinyl)-1,3-thiazole;2-(5-fluoro-3-pyridinyl)-1,3-thiazole;2-(5-isocyano-3-pyridinyl)-1,3-thiazole;2-pyrimidin-5-yl-1,3-thiazole?

2-(5-chloro-3-pyridinyl)-1,3-thiazole;2-(5-fluoro-3-pyridinyl)-1,3-thiazole;2-(5-isocyano-3-pyridinyl)-1,3-thiazole;2-pyrimidin-5-yl-1,3-thiazole has a molecular weight of 727.30 g/mol, XLogP of 9.56, 4 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-chloro-3-pyridinyl)-1,3-thiazole;2-(5-fluoro-3-pyridinyl)-1,3-thiazole;2-(5-isocyano-3-pyridinyl)-1,3-thiazole;2-pyrimidin-5-yl-1,3-thiazole is sourced from PubChem (CID 160590293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).