2-[[2-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methylamino]-6-azabicyclo[3.1.1]heptan-6-yl]-4-fluoro-1,3-benzothiazole-6-carbonyl]amino]ethanesulfonic acid

C29H28Cl2FN5O5S2 — CID 134416622

About 2-[[2-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methylamino]-6-azabicyclo[3.1.1]heptan-6-yl]-4-fluoro-1,3-benzothiazole-6-carbonyl]amino]ethanesulfonic acid

2-[[2-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methylamino]-6-azabicyclo[3.1.1]heptan-6-yl]-4-fluoro-1,3-benzothiazole-6-carbonyl]amino]ethanesulfonic acid (PubChem CID 134416622) has the molecular formula C29H28Cl2FN5O5S2 and a molecular weight of 680.61 g/mol. Its IUPAC name is 2-[[2-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methylamino]-6-azabicyclo[3.1.1]heptan-6-yl]-4-fluoro-1,3-benzothiazole-6-carbonyl]amino]ethanesulfonic acid.

Molecular Properties

• Compound Name: 2-[[2-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methylamino]-6-azabicyclo[3.1.1]heptan-6-yl]-4-fluoro-1,3-benzothiazole-6-carbonyl]amino]ethanesulfonic acid
• PubChem CID: 134416622
• Molecular Formula: C29H28Cl2FN5O5S2
• Molecular Weight: 680.61 g/mol
• Exact Mass: 679.09
• IUPAC Name: 2-[[2-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methylamino]-6-azabicyclo[3.1.1]heptan-6-yl]-4-fluoro-1,3-benzothiazole-6-carbonyl]amino]ethanesulfonic acid
• SMILES: O=C(NCCS(=O)(=O)O)c1cc(F)c2nc(N3C4CC(NCc5c(-c6c(Cl)cccc6Cl)noc5C5CC5)CC3C4)sc2c1
• InChI: InChI=1S/C29H28Cl2FN5O5S2/c30-20-2-1-3-21(31)24(20)25-19(27(42-36-25)14-4-5-14)13-34-16-10-17-12-18(11-16)37(17)29-35-26-22(32)8-15(9-23(26)43-29)28(38)33-6-7-44(39,40)41/h1-3,8-9,14,16-18,34H,4-7,10-13H2,(H,33,38)(H,39,40,41)
• InChIKey: LHJVFZZGAQRHBS-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 137.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.61
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methylamino]-6-azabicyclo[3.1.1]heptan-6-yl]-4-fluoro-1,3-benzothiazole-6-carbonyl]amino]ethanesulfonic acid?

The IUPAC name of 2-[[2-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methylamino]-6-azabicyclo[3.1.1]heptan-6-yl]-4-fluoro-1,3-benzothiazole-6-carbonyl]amino]ethanesulfonic acid (CID 134416622) is 2-[[2-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methylamino]-6-azabicyclo[3.1.1]heptan-6-yl]-4-fluoro-1,3-benzothiazole-6-carbonyl]amino]ethanesulfonic acid.

What is the SMILES notation for 2-[[2-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methylamino]-6-azabicyclo[3.1.1]heptan-6-yl]-4-fluoro-1,3-benzothiazole-6-carbonyl]amino]ethanesulfonic acid?

The canonical SMILES for 2-[[2-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methylamino]-6-azabicyclo[3.1.1]heptan-6-yl]-4-fluoro-1,3-benzothiazole-6-carbonyl]amino]ethanesulfonic acid is O=C(NCCS(=O)(=O)O)c1cc(F)c2nc(N3C4CC(NCc5c(-c6c(Cl)cccc6Cl)noc5C5CC5)CC3C4)sc2c1.

What is the InChIKey of 2-[[2-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methylamino]-6-azabicyclo[3.1.1]heptan-6-yl]-4-fluoro-1,3-benzothiazole-6-carbonyl]amino]ethanesulfonic acid?

The InChIKey is LHJVFZZGAQRHBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28Cl2FN5O5S2/c30-20-2-1-3-21(31)24(20)25-19(27(42-36-25)14-4-5-14)13-34-16-10-17-12-18(11-16)37(17)29-35-26-22(32)8-15(9-23(26)43-29)28(38)33-6-7-44(39,40)41/h1-3,8-9,14,16-18,34H,4-7,10-13H2,(H,33,38)(H,39,40,41).

What are the key properties of 2-[[2-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methylamino]-6-azabicyclo[3.1.1]heptan-6-yl]-4-fluoro-1,3-benzothiazole-6-carbonyl]amino]ethanesulfonic acid?

2-[[2-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methylamino]-6-azabicyclo[3.1.1]heptan-6-yl]-4-fluoro-1,3-benzothiazole-6-carbonyl]amino]ethanesulfonic acid has a molecular weight of 680.61 g/mol, XLogP of 5.79, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methylamino]-6-azabicyclo[3.1.1]heptan-6-yl]-4-fluoro-1,3-benzothiazole-6-carbonyl]amino]ethanesulfonic acid is sourced from PubChem (CID 134416622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).