3-[[3-(1,1-dioxothiazinan-2-yl)phenyl]iminomethyl]-4-hydroxy-6-methylpyran-2-one

C17H18N2O5S — CID 135638382

IUPAC3-[[3-(1,1-dioxothiazinan-2-yl)phenyl]iminomethyl]-4-hydroxy-6-methylpyran-2-one
SMILESCc1cc(O)c(/C=N/c2cccc(N3CCCCS3(=O)=O)c2)c(=O)o1
InChIInChI=1S/C17H18N2O5S/c1-12-9-16(20)15(17(21)24-12)11-18-13-5-4-6-14(10-13)19-7-2-3-8-25(19,22)23/h4-6,9-11,20H,2-3,7-8H2,1H3/b18-11+
InChIKeyDYRQOUFFBWJUNG-WOJGMQOQSA-N
MW362.41 g/mol
LogP2.33
Rot. Bonds3

About 3-[[3-(1,1-dioxothiazinan-2-yl)phenyl]iminomethyl]-4-hydroxy-6-methylpyran-2-one

3-[[3-(1,1-dioxothiazinan-2-yl)phenyl]iminomethyl]-4-hydroxy-6-methylpyran-2-one (PubChem CID 135638382) has the molecular formula C17H18N2O5S and a molecular weight of 362.41 g/mol. Its IUPAC name is 3-[[3-(1,1-dioxothiazinan-2-yl)phenyl]iminomethyl]-4-hydroxy-6-methylpyran-2-one.

Molecular Properties

Compound Name3-[[3-(1,1-dioxothiazinan-2-yl)phenyl]iminomethyl]-4-hydroxy-6-methylpyran-2-one
PubChem CID135638382
Molecular FormulaC17H18N2O5S
Molecular Weight362.41 g/mol
Exact Mass362.09
IUPAC Name3-[[3-(1,1-dioxothiazinan-2-yl)phenyl]iminomethyl]-4-hydroxy-6-methylpyran-2-one
SMILESCc1cc(O)c(/C=N/c2cccc(N3CCCCS3(=O)=O)c2)c(=O)o1
InChIInChI=1S/C17H18N2O5S/c1-12-9-16(20)15(17(21)24-12)11-18-13-5-4-6-14(10-13)19-7-2-3-8-25(19,22)23/h4-6,9-11,20H,2-3,7-8H2,1H3/b18-11+
InChIKeyDYRQOUFFBWJUNG-WOJGMQOQSA-N
XLogP2.33
TPSA100.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-(1,1-dioxothiazinan-2-yl)phenyl]iminomethyl]-4-hydroxy-6-methylpyran-2-one?
The IUPAC name of 3-[[3-(1,1-dioxothiazinan-2-yl)phenyl]iminomethyl]-4-hydroxy-6-methylpyran-2-one (CID 135638382) is 3-[[3-(1,1-dioxothiazinan-2-yl)phenyl]iminomethyl]-4-hydroxy-6-methylpyran-2-one.
What is the SMILES notation for 3-[[3-(1,1-dioxothiazinan-2-yl)phenyl]iminomethyl]-4-hydroxy-6-methylpyran-2-one?
The canonical SMILES for 3-[[3-(1,1-dioxothiazinan-2-yl)phenyl]iminomethyl]-4-hydroxy-6-methylpyran-2-one is Cc1cc(O)c(/C=N/c2cccc(N3CCCCS3(=O)=O)c2)c(=O)o1.
What is the InChIKey of 3-[[3-(1,1-dioxothiazinan-2-yl)phenyl]iminomethyl]-4-hydroxy-6-methylpyran-2-one?
The InChIKey is DYRQOUFFBWJUNG-WOJGMQOQSA-N. The full InChI is InChI=1S/C17H18N2O5S/c1-12-9-16(20)15(17(21)24-12)11-18-13-5-4-6-14(10-13)19-7-2-3-8-25(19,22)23/h4-6,9-11,20H,2-3,7-8H2,1H3/b18-11+.
What are the key properties of 3-[[3-(1,1-dioxothiazinan-2-yl)phenyl]iminomethyl]-4-hydroxy-6-methylpyran-2-one?
3-[[3-(1,1-dioxothiazinan-2-yl)phenyl]iminomethyl]-4-hydroxy-6-methylpyran-2-one has a molecular weight of 362.41 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(1,1-dioxothiazinan-2-yl)phenyl]iminomethyl]-4-hydroxy-6-methylpyran-2-one is sourced from PubChem (CID 135638382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).