1-[[3-[5-phenyl-4-(trifluoromethyl)-1,2-thiazol-3-yl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid

C26H20F3N3O3S — CID 67169708

About 1-[[3-[5-phenyl-4-(trifluoromethyl)-1,2-thiazol-3-yl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid

1-[[3-[5-phenyl-4-(trifluoromethyl)-1,2-thiazol-3-yl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid (PubChem CID 67169708) has the molecular formula C26H20F3N3O3S and a molecular weight of 511.53 g/mol. Its IUPAC name is 1-[[3-[5-phenyl-4-(trifluoromethyl)-1,2-thiazol-3-yl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[3-[5-phenyl-4-(trifluoromethyl)-1,2-thiazol-3-yl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid
• PubChem CID: 67169708
• Molecular Formula: C26H20F3N3O3S
• Molecular Weight: 511.53 g/mol
• Exact Mass: 511.12
• IUPAC Name: 1-[[3-[5-phenyl-4-(trifluoromethyl)-1,2-thiazol-3-yl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid
• SMILES: O=C(O)C1CN(Cc2ccc3c(c2)CCc2c-3noc2-c2nsc(-c3ccccc3)c2C(F)(F)F)C1
• InChI: InChI=1S/C26H20F3N3O3S/c27-26(28,29)20-22(31-36-24(20)15-4-2-1-3-5-15)23-19-9-7-16-10-14(6-8-18(16)21(19)30-35-23)11-32-12-17(13-32)25(33)34/h1-6,8,10,17H,7,9,11-13H2,(H,33,34)
• InChIKey: HHXQWMJRWFWJLF-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 79.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.53
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[5-phenyl-4-(trifluoromethyl)-1,2-thiazol-3-yl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid?

The IUPAC name of 1-[[3-[5-phenyl-4-(trifluoromethyl)-1,2-thiazol-3-yl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid (CID 67169708) is 1-[[3-[5-phenyl-4-(trifluoromethyl)-1,2-thiazol-3-yl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid.

What is the SMILES notation for 1-[[3-[5-phenyl-4-(trifluoromethyl)-1,2-thiazol-3-yl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid?

The canonical SMILES for 1-[[3-[5-phenyl-4-(trifluoromethyl)-1,2-thiazol-3-yl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid is O=C(O)C1CN(Cc2ccc3c(c2)CCc2c-3noc2-c2nsc(-c3ccccc3)c2C(F)(F)F)C1.

What is the InChIKey of 1-[[3-[5-phenyl-4-(trifluoromethyl)-1,2-thiazol-3-yl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid?

The InChIKey is HHXQWMJRWFWJLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F3N3O3S/c27-26(28,29)20-22(31-36-24(20)15-4-2-1-3-5-15)23-19-9-7-16-10-14(6-8-18(16)21(19)30-35-23)11-32-12-17(13-32)25(33)34/h1-6,8,10,17H,7,9,11-13H2,(H,33,34).

What are the key properties of 1-[[3-[5-phenyl-4-(trifluoromethyl)-1,2-thiazol-3-yl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid?

1-[[3-[5-phenyl-4-(trifluoromethyl)-1,2-thiazol-3-yl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid has a molecular weight of 511.53 g/mol, XLogP of 5.77, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[3-[5-phenyl-4-(trifluoromethyl)-1,2-thiazol-3-yl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 67169708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).