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

C24H23N5OS — CID 139773609

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

2-[2-[3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]ethynyl]-5-methyl-4-propan-2-yl-1,3-thiazole (PubChem CID 139773609) has the molecular formula C24H23N5OS and a molecular weight of 429.55 g/mol. Its IUPAC name is 2-[2-[3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]ethynyl]-5-methyl-4-propan-2-yl-1,3-thiazole.

Molecular Properties

• Compound Name: 2-[2-[3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]ethynyl]-5-methyl-4-propan-2-yl-1,3-thiazole
• PubChem CID: 139773609
• Molecular Formula: C24H23N5OS
• Molecular Weight: 429.55 g/mol
• Exact Mass: 429.16
• IUPAC Name: 2-[2-[3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]ethynyl]-5-methyl-4-propan-2-yl-1,3-thiazole
• SMILES: COc1ccc(Cn2nnc(-c3cccc(C#Cc4nc(C(C)C)c(C)s4)c3)n2)cc1
• InChI: InChI=1S/C24H23N5OS/c1-16(2)23-17(3)31-22(25-23)13-10-18-6-5-7-20(14-18)24-26-28-29(27-24)15-19-8-11-21(30-4)12-9-19/h5-9,11-12,14,16H,15H2,1-4H3
• InChIKey: CMDTUIYOOGDYIO-UHFFFAOYSA-N
• XLogP: 4.69
• 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	429.55
LogP ≤ 5	4.69
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-[3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]ethynyl]-5-methyl-4-propan-2-yl-1,3-thiazole?

The IUPAC name of 2-[2-[3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]ethynyl]-5-methyl-4-propan-2-yl-1,3-thiazole (CID 139773609) is 2-[2-[3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]ethynyl]-5-methyl-4-propan-2-yl-1,3-thiazole.

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

The canonical SMILES for 2-[2-[3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]ethynyl]-5-methyl-4-propan-2-yl-1,3-thiazole is COc1ccc(Cn2nnc(-c3cccc(C#Cc4nc(C(C)C)c(C)s4)c3)n2)cc1.

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

The InChIKey is CMDTUIYOOGDYIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5OS/c1-16(2)23-17(3)31-22(25-23)13-10-18-6-5-7-20(14-18)24-26-28-29(27-24)15-19-8-11-21(30-4)12-9-19/h5-9,11-12,14,16H,15H2,1-4H3.

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

2-[2-[3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]ethynyl]-5-methyl-4-propan-2-yl-1,3-thiazole has a molecular weight of 429.55 g/mol, XLogP of 4.69, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]ethynyl]-5-methyl-4-propan-2-yl-1,3-thiazole is sourced from PubChem (CID 139773609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).