2-[2-[2-fluoro-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]ethynyl]-4-propan-2-yl-1,3-thiazole

C23H20FN5OS — CID 139773531

About 2-[2-[2-fluoro-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]ethynyl]-4-propan-2-yl-1,3-thiazole

2-[2-[2-fluoro-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]ethynyl]-4-propan-2-yl-1,3-thiazole (PubChem CID 139773531) has the molecular formula C23H20FN5OS and a molecular weight of 433.51 g/mol. Its IUPAC name is 2-[2-[2-fluoro-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]ethynyl]-4-propan-2-yl-1,3-thiazole.

Molecular Properties

• Compound Name: 2-[2-[2-fluoro-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]ethynyl]-4-propan-2-yl-1,3-thiazole
• PubChem CID: 139773531
• Molecular Formula: C23H20FN5OS
• Molecular Weight: 433.51 g/mol
• Exact Mass: 433.14
• IUPAC Name: 2-[2-[2-fluoro-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]ethynyl]-4-propan-2-yl-1,3-thiazole
• SMILES: COc1ccc(Cn2nnc(-c3cccc(C#Cc4nc(C(C)C)cs4)c3F)n2)cc1
• InChI: InChI=1S/C23H20FN5OS/c1-15(2)20-14-31-21(25-20)12-9-17-5-4-6-19(22(17)24)23-26-28-29(27-23)13-16-7-10-18(30-3)11-8-16/h4-8,10-11,14-15H,13H2,1-3H3
• InChIKey: HSOMNEJDUUMXGS-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 65.72 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.51
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-fluoro-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]ethynyl]-4-propan-2-yl-1,3-thiazole?

The IUPAC name of 2-[2-[2-fluoro-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]ethynyl]-4-propan-2-yl-1,3-thiazole (CID 139773531) is 2-[2-[2-fluoro-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]ethynyl]-4-propan-2-yl-1,3-thiazole.

What is the SMILES notation for 2-[2-[2-fluoro-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]ethynyl]-4-propan-2-yl-1,3-thiazole?

The canonical SMILES for 2-[2-[2-fluoro-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]ethynyl]-4-propan-2-yl-1,3-thiazole is COc1ccc(Cn2nnc(-c3cccc(C#Cc4nc(C(C)C)cs4)c3F)n2)cc1.

What is the InChIKey of 2-[2-[2-fluoro-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]ethynyl]-4-propan-2-yl-1,3-thiazole?

The InChIKey is HSOMNEJDUUMXGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN5OS/c1-15(2)20-14-31-21(25-20)12-9-17-5-4-6-19(22(17)24)23-26-28-29(27-23)13-16-7-10-18(30-3)11-8-16/h4-8,10-11,14-15H,13H2,1-3H3.

What are the key properties of 2-[2-[2-fluoro-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]ethynyl]-4-propan-2-yl-1,3-thiazole?

2-[2-[2-fluoro-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]ethynyl]-4-propan-2-yl-1,3-thiazole has a molecular weight of 433.51 g/mol, XLogP of 4.52, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-fluoro-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]ethynyl]-4-propan-2-yl-1,3-thiazole is sourced from PubChem (CID 139773531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).