5-[[(3aR)-5-(6-methoxy-1,5-naphthyridin-4-yl)-2,3,3a,4-tetrahydropyrrolo[2,3-c]pyrrol-1-yl]methyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one

C27H26N6O4S — CID 66953646

About 5-[[(3aR)-5-(6-methoxy-1,5-naphthyridin-4-yl)-2,3,3a,4-tetrahydropyrrolo[2,3-c]pyrrol-1-yl]methyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one

5-[[(3aR)-5-(6-methoxy-1,5-naphthyridin-4-yl)-2,3,3a,4-tetrahydropyrrolo[2,3-c]pyrrol-1-yl]methyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one (PubChem CID 66953646) has the molecular formula C27H26N6O4S and a molecular weight of 530.61 g/mol. Its IUPAC name is 5-[[(3aR)-5-(6-methoxy-1,5-naphthyridin-4-yl)-2,3,3a,4-tetrahydropyrrolo[2,3-c]pyrrol-1-yl]methyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: 5-[[(3aR)-5-(6-methoxy-1,5-naphthyridin-4-yl)-2,3,3a,4-tetrahydropyrrolo[2,3-c]pyrrol-1-yl]methyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one
• PubChem CID: 66953646
• Molecular Formula: C27H26N6O4S
• Molecular Weight: 530.61 g/mol
• Exact Mass: 530.17
• IUPAC Name: 5-[[(3aR)-5-(6-methoxy-1,5-naphthyridin-4-yl)-2,3,3a,4-tetrahydropyrrolo[2,3-c]pyrrol-1-yl]methyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one
• SMILES: COc1ccc2nccc(N3C=C4[C@H](CCN4CC4CN(c5ccc6c(c5)NC(=O)CS6)C(=O)O4)C3)c2n1
• InChI: InChI=1S/C27H26N6O4S/c1-36-25-5-3-19-26(30-25)21(6-8-28-19)32-11-16-7-9-31(22(16)14-32)12-18-13-33(27(35)37-18)17-2-4-23-20(10-17)29-24(34)15-38-23/h2-6,8,10,14,16,18H,7,9,11-13,15H2,1H3,(H,29,34)/t16-,18?/m1/s1
• InChIKey: MHBIGPPMDIEKAE-PYUWXLGESA-N
• XLogP: 3.69
• TPSA: 100.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.61
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-[[(3aR)-5-(6-methoxy-1,5-naphthyridin-4-yl)-2,3,3a,4-tetrahydropyrrolo[2,3-c]pyrrol-1-yl]methyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one?

The IUPAC name of 5-[[(3aR)-5-(6-methoxy-1,5-naphthyridin-4-yl)-2,3,3a,4-tetrahydropyrrolo[2,3-c]pyrrol-1-yl]methyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one (CID 66953646) is 5-[[(3aR)-5-(6-methoxy-1,5-naphthyridin-4-yl)-2,3,3a,4-tetrahydropyrrolo[2,3-c]pyrrol-1-yl]methyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one.

What is the SMILES notation for 5-[[(3aR)-5-(6-methoxy-1,5-naphthyridin-4-yl)-2,3,3a,4-tetrahydropyrrolo[2,3-c]pyrrol-1-yl]methyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one?

The canonical SMILES for 5-[[(3aR)-5-(6-methoxy-1,5-naphthyridin-4-yl)-2,3,3a,4-tetrahydropyrrolo[2,3-c]pyrrol-1-yl]methyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one is COc1ccc2nccc(N3C=C4[C@H](CCN4CC4CN(c5ccc6c(c5)NC(=O)CS6)C(=O)O4)C3)c2n1.

What is the InChIKey of 5-[[(3aR)-5-(6-methoxy-1,5-naphthyridin-4-yl)-2,3,3a,4-tetrahydropyrrolo[2,3-c]pyrrol-1-yl]methyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one?

The InChIKey is MHBIGPPMDIEKAE-PYUWXLGESA-N. The full InChI is InChI=1S/C27H26N6O4S/c1-36-25-5-3-19-26(30-25)21(6-8-28-19)32-11-16-7-9-31(22(16)14-32)12-18-13-33(27(35)37-18)17-2-4-23-20(10-17)29-24(34)15-38-23/h2-6,8,10,14,16,18H,7,9,11-13,15H2,1H3,(H,29,34)/t16-,18?/m1/s1.

What are the key properties of 5-[[(3aR)-5-(6-methoxy-1,5-naphthyridin-4-yl)-2,3,3a,4-tetrahydropyrrolo[2,3-c]pyrrol-1-yl]methyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one?

5-[[(3aR)-5-(6-methoxy-1,5-naphthyridin-4-yl)-2,3,3a,4-tetrahydropyrrolo[2,3-c]pyrrol-1-yl]methyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one has a molecular weight of 530.61 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(3aR)-5-(6-methoxy-1,5-naphthyridin-4-yl)-2,3,3a,4-tetrahydropyrrolo[2,3-c]pyrrol-1-yl]methyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one is sourced from PubChem (CID 66953646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).