4-cyclopentyl-2-[(1R,4R,5S)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-1,3-benzothiazole-6-carboxylic acid

C32H31Cl2N3O4S — CID 139345712

About 4-cyclopentyl-2-[(1R,4R,5S)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-1,3-benzothiazole-6-carboxylic acid

4-cyclopentyl-2-[(1R,4R,5S)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-1,3-benzothiazole-6-carboxylic acid (PubChem CID 139345712) has the molecular formula C32H31Cl2N3O4S and a molecular weight of 624.59 g/mol. Its IUPAC name is 4-cyclopentyl-2-[(1R,4R,5S)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-1,3-benzothiazole-6-carboxylic acid.

Molecular Properties

• Compound Name: 4-cyclopentyl-2-[(1R,4R,5S)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-1,3-benzothiazole-6-carboxylic acid
• PubChem CID: 139345712
• Molecular Formula: C32H31Cl2N3O4S
• Molecular Weight: 624.59 g/mol
• Exact Mass: 623.14
• IUPAC Name: 4-cyclopentyl-2-[(1R,4R,5S)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-1,3-benzothiazole-6-carboxylic acid
• SMILES: O=C(O)c1cc(C2CCCC2)c2nc(N3C[C@H]4C[C@@H]3C[C@@H]4OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)sc2c1
• InChI: InChI=1S/C32H31Cl2N3O4S/c33-23-6-3-7-24(34)27(23)29-22(30(41-36-29)17-8-9-17)15-40-25-13-20-10-19(25)14-37(20)32-35-28-21(16-4-1-2-5-16)11-18(31(38)39)12-26(28)42-32/h3,6-7,11-12,16-17,19-20,25H,1-2,4-5,8-10,13-15H2,(H,38,39)/t19-,20-,25+/m1/s1
• InChIKey: JWKBDAPPDWZQFR-FHAGJXEFSA-N
• XLogP: 8.68
• TPSA: 88.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.59
LogP ≤ 5	8.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-cyclopentyl-2-[(1R,4R,5S)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-1,3-benzothiazole-6-carboxylic acid?

The IUPAC name of 4-cyclopentyl-2-[(1R,4R,5S)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-1,3-benzothiazole-6-carboxylic acid (CID 139345712) is 4-cyclopentyl-2-[(1R,4R,5S)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-1,3-benzothiazole-6-carboxylic acid.

What is the SMILES notation for 4-cyclopentyl-2-[(1R,4R,5S)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-1,3-benzothiazole-6-carboxylic acid?

The canonical SMILES for 4-cyclopentyl-2-[(1R,4R,5S)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-1,3-benzothiazole-6-carboxylic acid is O=C(O)c1cc(C2CCCC2)c2nc(N3C[C@H]4C[C@@H]3C[C@@H]4OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)sc2c1.

What is the InChIKey of 4-cyclopentyl-2-[(1R,4R,5S)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-1,3-benzothiazole-6-carboxylic acid?

The InChIKey is JWKBDAPPDWZQFR-FHAGJXEFSA-N. The full InChI is InChI=1S/C32H31Cl2N3O4S/c33-23-6-3-7-24(34)27(23)29-22(30(41-36-29)17-8-9-17)15-40-25-13-20-10-19(25)14-37(20)32-35-28-21(16-4-1-2-5-16)11-18(31(38)39)12-26(28)42-32/h3,6-7,11-12,16-17,19-20,25H,1-2,4-5,8-10,13-15H2,(H,38,39)/t19-,20-,25+/m1/s1.

What are the key properties of 4-cyclopentyl-2-[(1R,4R,5S)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-1,3-benzothiazole-6-carboxylic acid?

4-cyclopentyl-2-[(1R,4R,5S)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-1,3-benzothiazole-6-carboxylic acid has a molecular weight of 624.59 g/mol, XLogP of 8.68, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-cyclopentyl-2-[(1R,4R,5S)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-1,3-benzothiazole-6-carboxylic acid is sourced from PubChem (CID 139345712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).