2-[3'-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methylamino]spiro[7-azabicyclo[2.2.1]heptane-2,1'-cyclobutane]-7-yl]-1,3-benzothiazole-6-carboxylic acid

C30H28Cl2N4O3S — CID 146364399

About 2-[3'-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methylamino]spiro[7-azabicyclo[2.2.1]heptane-2,1'-cyclobutane]-7-yl]-1,3-benzothiazole-6-carboxylic acid

2-[3'-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methylamino]spiro[7-azabicyclo[2.2.1]heptane-2,1'-cyclobutane]-7-yl]-1,3-benzothiazole-6-carboxylic acid (PubChem CID 146364399) has the molecular formula C30H28Cl2N4O3S and a molecular weight of 595.55 g/mol. Its IUPAC name is 2-[3'-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methylamino]spiro[7-azabicyclo[2.2.1]heptane-2,1'-cyclobutane]-7-yl]-1,3-benzothiazole-6-carboxylic acid.

Molecular Properties

• Compound Name: 2-[3'-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methylamino]spiro[7-azabicyclo[2.2.1]heptane-2,1'-cyclobutane]-7-yl]-1,3-benzothiazole-6-carboxylic acid
• PubChem CID: 146364399
• Molecular Formula: C30H28Cl2N4O3S
• Molecular Weight: 595.55 g/mol
• Exact Mass: 594.13
• IUPAC Name: 2-[3'-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methylamino]spiro[7-azabicyclo[2.2.1]heptane-2,1'-cyclobutane]-7-yl]-1,3-benzothiazole-6-carboxylic acid
• SMILES: O=C(O)c1ccc2nc(N3C4CCC3C3(CC(NCc5c(-c6c(Cl)cccc6Cl)noc5C5CC5)C3)C4)sc2c1
• InChI: InChI=1S/C30H28Cl2N4O3S/c31-20-2-1-3-21(32)25(20)26-19(27(39-35-26)15-4-5-15)14-33-17-11-30(12-17)13-18-7-9-24(30)36(18)29-34-22-8-6-16(28(37)38)10-23(22)40-29/h1-3,6,8,10,15,17-18,24,33H,4-5,7,9,11-14H2,(H,37,38)
• InChIKey: HFNSYKJGYONGEV-UHFFFAOYSA-N
• XLogP: 7.51
• TPSA: 91.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.55
LogP ≤ 5	7.51
H-Bond Donors ≤ 5	2
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]methylamino]spiro[7-azabicyclo[2.2.1]heptane-2,1'-cyclobutane]-7-yl]-1,3-benzothiazole-6-carboxylic acid?

The IUPAC name of 2-[3'-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methylamino]spiro[7-azabicyclo[2.2.1]heptane-2,1'-cyclobutane]-7-yl]-1,3-benzothiazole-6-carboxylic acid (CID 146364399) is 2-[3'-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methylamino]spiro[7-azabicyclo[2.2.1]heptane-2,1'-cyclobutane]-7-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]methylamino]spiro[7-azabicyclo[2.2.1]heptane-2,1'-cyclobutane]-7-yl]-1,3-benzothiazole-6-carboxylic acid?

The canonical SMILES for 2-[3'-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methylamino]spiro[7-azabicyclo[2.2.1]heptane-2,1'-cyclobutane]-7-yl]-1,3-benzothiazole-6-carboxylic acid is O=C(O)c1ccc2nc(N3C4CCC3C3(CC(NCc5c(-c6c(Cl)cccc6Cl)noc5C5CC5)C3)C4)sc2c1.

What is the InChIKey of 2-[3'-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methylamino]spiro[7-azabicyclo[2.2.1]heptane-2,1'-cyclobutane]-7-yl]-1,3-benzothiazole-6-carboxylic acid?

The InChIKey is HFNSYKJGYONGEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28Cl2N4O3S/c31-20-2-1-3-21(32)25(20)26-19(27(39-35-26)15-4-5-15)14-33-17-11-30(12-17)13-18-7-9-24(30)36(18)29-34-22-8-6-16(28(37)38)10-23(22)40-29/h1-3,6,8,10,15,17-18,24,33H,4-5,7,9,11-14H2,(H,37,38).

What are the key properties of 2-[3'-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methylamino]spiro[7-azabicyclo[2.2.1]heptane-2,1'-cyclobutane]-7-yl]-1,3-benzothiazole-6-carboxylic acid?

2-[3'-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methylamino]spiro[7-azabicyclo[2.2.1]heptane-2,1'-cyclobutane]-7-yl]-1,3-benzothiazole-6-carboxylic acid has a molecular weight of 595.55 g/mol, XLogP of 7.51, 7 rotatable bonds, 2 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]methylamino]spiro[7-azabicyclo[2.2.1]heptane-2,1'-cyclobutane]-7-yl]-1,3-benzothiazole-6-carboxylic acid is sourced from PubChem (CID 146364399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).