2-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-1,3-benzothiazole-6-carboxylic acid

C26H22Cl2N4O3S — CID 134416606

About 2-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-1,3-benzothiazole-6-carboxylic acid

2-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-1,3-benzothiazole-6-carboxylic acid (PubChem CID 134416606) has the molecular formula C26H22Cl2N4O3S and a molecular weight of 541.46 g/mol. Its IUPAC name is 2-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-1,3-benzothiazole-6-carboxylic acid.

Molecular Properties

• Compound Name: 2-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-1,3-benzothiazole-6-carboxylic acid
• PubChem CID: 134416606
• Molecular Formula: C26H22Cl2N4O3S
• Molecular Weight: 541.46 g/mol
• Exact Mass: 540.08
• IUPAC Name: 2-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-1,3-benzothiazole-6-carboxylic acid
• SMILES: O=C(O)c1ccc2nc(N3C4CC3CN(Cc3c(-c5c(Cl)cccc5Cl)noc3C3CC3)C4)sc2c1
• InChI: InChI=1S/C26H22Cl2N4O3S/c27-18-2-1-3-19(28)22(18)23-17(24(35-30-23)13-4-5-13)12-31-10-15-9-16(11-31)32(15)26-29-20-7-6-14(25(33)34)8-21(20)36-26/h1-3,6-8,13,15-16H,4-5,9-12H2,(H,33,34)
• InChIKey: BCRXCHLRBVIUFL-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 82.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.46
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-1,3-benzothiazole-6-carboxylic acid?

The IUPAC name of 2-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-1,3-benzothiazole-6-carboxylic acid (CID 134416606) is 2-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-1,3-benzothiazole-6-carboxylic acid.

What is the SMILES notation for 2-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-1,3-benzothiazole-6-carboxylic acid?

The canonical SMILES for 2-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-1,3-benzothiazole-6-carboxylic acid is O=C(O)c1ccc2nc(N3C4CC3CN(Cc3c(-c5c(Cl)cccc5Cl)noc3C3CC3)C4)sc2c1.

What is the InChIKey of 2-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-1,3-benzothiazole-6-carboxylic acid?

The InChIKey is BCRXCHLRBVIUFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22Cl2N4O3S/c27-18-2-1-3-19(28)22(18)23-17(24(35-30-23)13-4-5-13)12-31-10-15-9-16(11-31)32(15)26-29-20-7-6-14(25(33)34)8-21(20)36-26/h1-3,6-8,13,15-16H,4-5,9-12H2,(H,33,34).

What are the key properties of 2-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-1,3-benzothiazole-6-carboxylic acid?

2-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-1,3-benzothiazole-6-carboxylic acid has a molecular weight of 541.46 g/mol, XLogP of 6.30, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-1,3-benzothiazole-6-carboxylic acid is sourced from PubChem (CID 134416606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).