2-[(7S,8aS)-7-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-4-propan-2-yloxy-1,3-benzothiazole-6-carboxylic acid

C31H30Cl2N4O6S — CID 138719493

About 2-[(7S,8aS)-7-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-4-propan-2-yloxy-1,3-benzothiazole-6-carboxylic acid

2-[(7S,8aS)-7-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-4-propan-2-yloxy-1,3-benzothiazole-6-carboxylic acid (PubChem CID 138719493) has the molecular formula C31H30Cl2N4O6S and a molecular weight of 657.58 g/mol. Its IUPAC name is 2-[(7S,8aS)-7-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-4-propan-2-yloxy-1,3-benzothiazole-6-carboxylic acid.

Molecular Properties

• Compound Name: 2-[(7S,8aS)-7-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-4-propan-2-yloxy-1,3-benzothiazole-6-carboxylic acid
• PubChem CID: 138719493
• Molecular Formula: C31H30Cl2N4O6S
• Molecular Weight: 657.58 g/mol
• Exact Mass: 656.13
• IUPAC Name: 2-[(7S,8aS)-7-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-4-propan-2-yloxy-1,3-benzothiazole-6-carboxylic acid
• SMILES: CC(C)Oc1cc(C(=O)O)cc2sc(N3CCN4C(=O)[C@@H](OCc5c(-c6c(Cl)cccc6Cl)noc5C5CC5)C[C@H]4C3)nc12
• InChI: InChI=1S/C31H30Cl2N4O6S/c1-15(2)42-22-10-17(30(39)40)11-24-27(22)34-31(44-24)36-8-9-37-18(13-36)12-23(29(37)38)41-14-19-26(35-43-28(19)16-6-7-16)25-20(32)4-3-5-21(25)33/h3-5,10-11,15-16,18,23H,6-9,12-14H2,1-2H3,(H,39,40)/t18-,23-/m0/s1
• InChIKey: SSYBCMWQUFYXMX-MBSDFSHPSA-N
• XLogP: 6.63
• TPSA: 118.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.58
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[(7S,8aS)-7-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-4-propan-2-yloxy-1,3-benzothiazole-6-carboxylic acid?

The IUPAC name of 2-[(7S,8aS)-7-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-4-propan-2-yloxy-1,3-benzothiazole-6-carboxylic acid (CID 138719493) is 2-[(7S,8aS)-7-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-4-propan-2-yloxy-1,3-benzothiazole-6-carboxylic acid.

What is the SMILES notation for 2-[(7S,8aS)-7-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-4-propan-2-yloxy-1,3-benzothiazole-6-carboxylic acid?

The canonical SMILES for 2-[(7S,8aS)-7-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-4-propan-2-yloxy-1,3-benzothiazole-6-carboxylic acid is CC(C)Oc1cc(C(=O)O)cc2sc(N3CCN4C(=O)[C@@H](OCc5c(-c6c(Cl)cccc6Cl)noc5C5CC5)C[C@H]4C3)nc12.

What is the InChIKey of 2-[(7S,8aS)-7-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-4-propan-2-yloxy-1,3-benzothiazole-6-carboxylic acid?

The InChIKey is SSYBCMWQUFYXMX-MBSDFSHPSA-N. The full InChI is InChI=1S/C31H30Cl2N4O6S/c1-15(2)42-22-10-17(30(39)40)11-24-27(22)34-31(44-24)36-8-9-37-18(13-36)12-23(29(37)38)41-14-19-26(35-43-28(19)16-6-7-16)25-20(32)4-3-5-21(25)33/h3-5,10-11,15-16,18,23H,6-9,12-14H2,1-2H3,(H,39,40)/t18-,23-/m0/s1.

What are the key properties of 2-[(7S,8aS)-7-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-4-propan-2-yloxy-1,3-benzothiazole-6-carboxylic acid?

2-[(7S,8aS)-7-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-4-propan-2-yloxy-1,3-benzothiazole-6-carboxylic acid has a molecular weight of 657.58 g/mol, XLogP of 6.63, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(7S,8aS)-7-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-4-propan-2-yloxy-1,3-benzothiazole-6-carboxylic acid is sourced from PubChem (CID 138719493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).