2-[(3R,3aR,6aR)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3a-methyl-3,4,6,6a-tetrahydro-2H-furo[2,3-c]pyrrol-5-yl]-4-propan-2-yloxy-1,3-benzothiazole-6-carboxylic acid

C31H31Cl2N3O6S — CID 139316021

About 2-[(3R,3aR,6aR)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3a-methyl-3,4,6,6a-tetrahydro-2H-furo[2,3-c]pyrrol-5-yl]-4-propan-2-yloxy-1,3-benzothiazole-6-carboxylic acid

2-[(3R,3aR,6aR)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3a-methyl-3,4,6,6a-tetrahydro-2H-furo[2,3-c]pyrrol-5-yl]-4-propan-2-yloxy-1,3-benzothiazole-6-carboxylic acid (PubChem CID 139316021) has the molecular formula C31H31Cl2N3O6S and a molecular weight of 644.58 g/mol. Its IUPAC name is 2-[(3R,3aR,6aR)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3a-methyl-3,4,6,6a-tetrahydro-2H-furo[2,3-c]pyrrol-5-yl]-4-propan-2-yloxy-1,3-benzothiazole-6-carboxylic acid.

Molecular Properties

• Compound Name: 2-[(3R,3aR,6aR)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3a-methyl-3,4,6,6a-tetrahydro-2H-furo[2,3-c]pyrrol-5-yl]-4-propan-2-yloxy-1,3-benzothiazole-6-carboxylic acid
• PubChem CID: 139316021
• Molecular Formula: C31H31Cl2N3O6S
• Molecular Weight: 644.58 g/mol
• Exact Mass: 643.13
• IUPAC Name: 2-[(3R,3aR,6aR)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3a-methyl-3,4,6,6a-tetrahydro-2H-furo[2,3-c]pyrrol-5-yl]-4-propan-2-yloxy-1,3-benzothiazole-6-carboxylic acid
• SMILES: CC(C)Oc1cc(C(=O)O)cc2sc(N3C[C@@H]4OC[C@H](OCc5c(-c6c(Cl)cccc6Cl)noc5C5CC5)[C@]4(C)C3)nc12
• InChI: InChI=1S/C31H31Cl2N3O6S/c1-15(2)41-21-9-17(29(37)38)10-22-27(21)34-30(43-22)36-11-23-31(3,14-36)24(13-40-23)39-12-18-26(35-42-28(18)16-7-8-16)25-19(32)5-4-6-20(25)33/h4-6,9-10,15-16,23-24H,7-8,11-14H2,1-3H3,(H,37,38)/t23-,24-,31+/m0/s1
• InChIKey: MYFGZSLDAQMANN-ISTJGCCRSA-N
• XLogP: 7.43
• TPSA: 107.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.58
LogP ≤ 5	7.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,3aR,6aR)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3a-methyl-3,4,6,6a-tetrahydro-2H-furo[2,3-c]pyrrol-5-yl]-4-propan-2-yloxy-1,3-benzothiazole-6-carboxylic acid?

The IUPAC name of 2-[(3R,3aR,6aR)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3a-methyl-3,4,6,6a-tetrahydro-2H-furo[2,3-c]pyrrol-5-yl]-4-propan-2-yloxy-1,3-benzothiazole-6-carboxylic acid (CID 139316021) is 2-[(3R,3aR,6aR)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3a-methyl-3,4,6,6a-tetrahydro-2H-furo[2,3-c]pyrrol-5-yl]-4-propan-2-yloxy-1,3-benzothiazole-6-carboxylic acid.

What is the SMILES notation for 2-[(3R,3aR,6aR)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3a-methyl-3,4,6,6a-tetrahydro-2H-furo[2,3-c]pyrrol-5-yl]-4-propan-2-yloxy-1,3-benzothiazole-6-carboxylic acid?

The canonical SMILES for 2-[(3R,3aR,6aR)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3a-methyl-3,4,6,6a-tetrahydro-2H-furo[2,3-c]pyrrol-5-yl]-4-propan-2-yloxy-1,3-benzothiazole-6-carboxylic acid is CC(C)Oc1cc(C(=O)O)cc2sc(N3C[C@@H]4OC[C@H](OCc5c(-c6c(Cl)cccc6Cl)noc5C5CC5)[C@]4(C)C3)nc12.

What is the InChIKey of 2-[(3R,3aR,6aR)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3a-methyl-3,4,6,6a-tetrahydro-2H-furo[2,3-c]pyrrol-5-yl]-4-propan-2-yloxy-1,3-benzothiazole-6-carboxylic acid?

The InChIKey is MYFGZSLDAQMANN-ISTJGCCRSA-N. The full InChI is InChI=1S/C31H31Cl2N3O6S/c1-15(2)41-21-9-17(29(37)38)10-22-27(21)34-30(43-22)36-11-23-31(3,14-36)24(13-40-23)39-12-18-26(35-42-28(18)16-7-8-16)25-19(32)5-4-6-20(25)33/h4-6,9-10,15-16,23-24H,7-8,11-14H2,1-3H3,(H,37,38)/t23-,24-,31+/m0/s1.

What are the key properties of 2-[(3R,3aR,6aR)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3a-methyl-3,4,6,6a-tetrahydro-2H-furo[2,3-c]pyrrol-5-yl]-4-propan-2-yloxy-1,3-benzothiazole-6-carboxylic acid?

2-[(3R,3aR,6aR)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3a-methyl-3,4,6,6a-tetrahydro-2H-furo[2,3-c]pyrrol-5-yl]-4-propan-2-yloxy-1,3-benzothiazole-6-carboxylic acid has a molecular weight of 644.58 g/mol, XLogP of 7.43, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,3aR,6aR)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3a-methyl-3,4,6,6a-tetrahydro-2H-furo[2,3-c]pyrrol-5-yl]-4-propan-2-yloxy-1,3-benzothiazole-6-carboxylic acid is sourced from PubChem (CID 139316021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).