methyl 2-[(3aS,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-methoxy-4,5-dihydro-1,3-benzothiazole-6-carboxylate

C31H33Cl2N3O5S — CID 142312970

About methyl 2-[(3aS,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-methoxy-4,5-dihydro-1,3-benzothiazole-6-carboxylate

methyl 2-[(3aS,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-methoxy-4,5-dihydro-1,3-benzothiazole-6-carboxylate (PubChem CID 142312970) has the molecular formula C31H33Cl2N3O5S and a molecular weight of 630.59 g/mol. Its IUPAC name is methyl 2-[(3aS,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-methoxy-4,5-dihydro-1,3-benzothiazole-6-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[(3aS,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-methoxy-4,5-dihydro-1,3-benzothiazole-6-carboxylate
• PubChem CID: 142312970
• Molecular Formula: C31H33Cl2N3O5S
• Molecular Weight: 630.59 g/mol
• Exact Mass: 629.15
• IUPAC Name: methyl 2-[(3aS,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-methoxy-4,5-dihydro-1,3-benzothiazole-6-carboxylate
• SMILES: COC(=O)C1=Cc2sc(N3CC4CC[C@@H](OCc5c(-c6c(Cl)cccc6Cl)noc5C5CC5)C[C@@H]4C3)nc2C(OC)C1
• InChI: InChI=1S/C31H33Cl2N3O5S/c1-38-24-11-18(30(37)39-2)12-25-28(24)34-31(42-25)36-13-17-8-9-20(10-19(17)14-36)40-15-21-27(35-41-29(21)16-6-7-16)26-22(32)4-3-5-23(26)33/h3-5,12,16-17,19-20,24H,6-11,13-15H2,1-2H3/t17?,19-,20-,24?/m1/s1
• InChIKey: VVLJOLXZZWXSQH-RWQLFJTDSA-N
• XLogP: 7.45
• TPSA: 86.92 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.59
LogP ≤ 5	7.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3aS,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-methoxy-4,5-dihydro-1,3-benzothiazole-6-carboxylate?

The IUPAC name of methyl 2-[(3aS,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-methoxy-4,5-dihydro-1,3-benzothiazole-6-carboxylate (CID 142312970) is methyl 2-[(3aS,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-methoxy-4,5-dihydro-1,3-benzothiazole-6-carboxylate.

What is the SMILES notation for methyl 2-[(3aS,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-methoxy-4,5-dihydro-1,3-benzothiazole-6-carboxylate?

The canonical SMILES for methyl 2-[(3aS,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-methoxy-4,5-dihydro-1,3-benzothiazole-6-carboxylate is COC(=O)C1=Cc2sc(N3CC4CC[C@@H](OCc5c(-c6c(Cl)cccc6Cl)noc5C5CC5)C[C@@H]4C3)nc2C(OC)C1.

What is the InChIKey of methyl 2-[(3aS,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-methoxy-4,5-dihydro-1,3-benzothiazole-6-carboxylate?

The InChIKey is VVLJOLXZZWXSQH-RWQLFJTDSA-N. The full InChI is InChI=1S/C31H33Cl2N3O5S/c1-38-24-11-18(30(37)39-2)12-25-28(24)34-31(42-25)36-13-17-8-9-20(10-19(17)14-36)40-15-21-27(35-41-29(21)16-6-7-16)26-22(32)4-3-5-23(26)33/h3-5,12,16-17,19-20,24H,6-11,13-15H2,1-2H3/t17?,19-,20-,24?/m1/s1.

What are the key properties of methyl 2-[(3aS,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-methoxy-4,5-dihydro-1,3-benzothiazole-6-carboxylate?

methyl 2-[(3aS,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-methoxy-4,5-dihydro-1,3-benzothiazole-6-carboxylate has a molecular weight of 630.59 g/mol, XLogP of 7.45, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(3aS,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-methoxy-4,5-dihydro-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 142312970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).