2-[6-[2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1,3-benzothiazole-7-carboxylic acid

C26H20Cl2N4O3S — CID 155090920

About 2-[6-[2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1,3-benzothiazole-7-carboxylic acid

2-[6-[2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1,3-benzothiazole-7-carboxylic acid (PubChem CID 155090920) has the molecular formula C26H20Cl2N4O3S and a molecular weight of 539.44 g/mol. Its IUPAC name is 2-[6-[2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1,3-benzothiazole-7-carboxylic acid.

Molecular Properties

• Compound Name: 2-[6-[2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1,3-benzothiazole-7-carboxylic acid
• PubChem CID: 155090920
• Molecular Formula: C26H20Cl2N4O3S
• Molecular Weight: 539.44 g/mol
• Exact Mass: 538.06
• IUPAC Name: 2-[6-[2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1,3-benzothiazole-7-carboxylic acid
• SMILES: O=C(O)c1cccc2nc(N3CC4C(C=Cc5c(-c6c(Cl)cncc6Cl)noc5C5CC5)C4C3)sc12
• InChI: InChI=1S/C26H20Cl2N4O3S/c27-18-8-29-9-19(28)21(18)22-14(23(35-31-22)12-4-5-12)7-6-13-16-10-32(11-17(13)16)26-30-20-3-1-2-15(25(33)34)24(20)36-26/h1-3,6-9,12-13,16-17H,4-5,10-11H2,(H,33,34)
• InChIKey: HOSRORIXXVWLNS-UHFFFAOYSA-N
• XLogP: 6.62
• TPSA: 92.35 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	539.44
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[6-[2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1,3-benzothiazole-7-carboxylic acid?

The IUPAC name of 2-[6-[2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1,3-benzothiazole-7-carboxylic acid (CID 155090920) is 2-[6-[2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1,3-benzothiazole-7-carboxylic acid.

What is the SMILES notation for 2-[6-[2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1,3-benzothiazole-7-carboxylic acid?

The canonical SMILES for 2-[6-[2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1,3-benzothiazole-7-carboxylic acid is O=C(O)c1cccc2nc(N3CC4C(C=Cc5c(-c6c(Cl)cncc6Cl)noc5C5CC5)C4C3)sc12.

What is the InChIKey of 2-[6-[2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1,3-benzothiazole-7-carboxylic acid?

The InChIKey is HOSRORIXXVWLNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20Cl2N4O3S/c27-18-8-29-9-19(28)21(18)22-14(23(35-31-22)12-4-5-12)7-6-13-16-10-32(11-17(13)16)26-30-20-3-1-2-15(25(33)34)24(20)36-26/h1-3,6-9,12-13,16-17H,4-5,10-11H2,(H,33,34).

What are the key properties of 2-[6-[2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1,3-benzothiazole-7-carboxylic acid?

2-[6-[2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1,3-benzothiazole-7-carboxylic acid has a molecular weight of 539.44 g/mol, XLogP of 6.62, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1,3-benzothiazole-7-carboxylic acid is sourced from PubChem (CID 155090920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).