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

C27H26N2O4S — CID 146242640

IUPAC7-[3-(methoxymethoxy)naphthalen-1-yl]-4-[(1-prop-2-enoylazetidin-3-yl)methyl]-1,4-benzothiazin-3-one
SMILESC=CC(=O)N1CC(CN2C(=O)CSc3cc(-c4cc(OCOC)cc5ccccc45)ccc32)C1
InChIInChI=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
InChIKeyNBBATKCDDDCTKW-UHFFFAOYSA-N
MW474.58 g/mol
LogP4.57
Rot. Bonds7

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 Name7-[3-(methoxymethoxy)naphthalen-1-yl]-4-[(1-prop-2-enoylazetidin-3-yl)methyl]-1,4-benzothiazin-3-one
PubChem CID146242640
Molecular FormulaC27H26N2O4S
Molecular Weight474.58 g/mol
Exact Mass474.16
IUPAC Name7-[3-(methoxymethoxy)naphthalen-1-yl]-4-[(1-prop-2-enoylazetidin-3-yl)methyl]-1,4-benzothiazin-3-one
SMILESC=CC(=O)N1CC(CN2C(=O)CSc3cc(-c4cc(OCOC)cc5ccccc45)ccc32)C1
InChIInChI=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
InChIKeyNBBATKCDDDCTKW-UHFFFAOYSA-N
XLogP4.57
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.58
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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).