7-[3-(methoxymethoxy)naphthalen-1-yl]-4-[(1-prop-2-enoylazetidin-3-yl)methyl]-1,4-benzothiazin-3-one

C27H26N2O4S — CID 146242640

About 7-[3-(methoxymethoxy)naphthalen-1-yl]-4-[(1-prop-2-enoylazetidin-3-yl)methyl]-1,4-benzothiazin-3-one

7-[3-(methoxymethoxy)naphthalen-1-yl]-4-[(1-prop-2-enoylazetidin-3-yl)methyl]-1,4-benzothiazin-3-one (PubChem CID 146242640) has the molecular formula C27H26N2O4S and a molecular weight of 474.58 g/mol. Its IUPAC name is 7-[3-(methoxymethoxy)naphthalen-1-yl]-4-[(1-prop-2-enoylazetidin-3-yl)methyl]-1,4-benzothiazin-3-one.

Molecular Properties

• Compound Name: 7-[3-(methoxymethoxy)naphthalen-1-yl]-4-[(1-prop-2-enoylazetidin-3-yl)methyl]-1,4-benzothiazin-3-one
• PubChem CID: 146242640
• Molecular Formula: C27H26N2O4S
• Molecular Weight: 474.58 g/mol
• Exact Mass: 474.16
• IUPAC Name: 7-[3-(methoxymethoxy)naphthalen-1-yl]-4-[(1-prop-2-enoylazetidin-3-yl)methyl]-1,4-benzothiazin-3-one
• SMILES: C=CC(=O)N1CC(CN2C(=O)CSc3cc(-c4cc(OCOC)cc5ccccc45)ccc32)C1
• InChI: InChI=1S/C27H26N2O4S/c1-3-26(30)28-13-18(14-28)15-29-24-9-8-20(11-25(24)34-16-27(29)31)23-12-21(33-17-32-2)10-19-6-4-5-7-22(19)23/h3-12,18H,1,13-17H2,2H3
• InChIKey: NBBATKCDDDCTKW-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 59.08 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.58
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[3-(methoxymethoxy)naphthalen-1-yl]-4-[(1-prop-2-enoylazetidin-3-yl)methyl]-1,4-benzothiazin-3-one?

The IUPAC name of 7-[3-(methoxymethoxy)naphthalen-1-yl]-4-[(1-prop-2-enoylazetidin-3-yl)methyl]-1,4-benzothiazin-3-one (CID 146242640) is 7-[3-(methoxymethoxy)naphthalen-1-yl]-4-[(1-prop-2-enoylazetidin-3-yl)methyl]-1,4-benzothiazin-3-one.

What is the SMILES notation for 7-[3-(methoxymethoxy)naphthalen-1-yl]-4-[(1-prop-2-enoylazetidin-3-yl)methyl]-1,4-benzothiazin-3-one?

The canonical SMILES for 7-[3-(methoxymethoxy)naphthalen-1-yl]-4-[(1-prop-2-enoylazetidin-3-yl)methyl]-1,4-benzothiazin-3-one is C=CC(=O)N1CC(CN2C(=O)CSc3cc(-c4cc(OCOC)cc5ccccc45)ccc32)C1.

What is the InChIKey of 7-[3-(methoxymethoxy)naphthalen-1-yl]-4-[(1-prop-2-enoylazetidin-3-yl)methyl]-1,4-benzothiazin-3-one?

The InChIKey is NBBATKCDDDCTKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O4S/c1-3-26(30)28-13-18(14-28)15-29-24-9-8-20(11-25(24)34-16-27(29)31)23-12-21(33-17-32-2)10-19-6-4-5-7-22(19)23/h3-12,18H,1,13-17H2,2H3.

What are the key properties of 7-[3-(methoxymethoxy)naphthalen-1-yl]-4-[(1-prop-2-enoylazetidin-3-yl)methyl]-1,4-benzothiazin-3-one?

7-[3-(methoxymethoxy)naphthalen-1-yl]-4-[(1-prop-2-enoylazetidin-3-yl)methyl]-1,4-benzothiazin-3-one has a molecular weight of 474.58 g/mol, XLogP of 4.57, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-(methoxymethoxy)naphthalen-1-yl]-4-[(1-prop-2-enoylazetidin-3-yl)methyl]-1,4-benzothiazin-3-one is sourced from PubChem (CID 146242640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).