4-[(3,4-dimethoxyphenyl)methyl]-1,1-dioxo-1,4-thiazinane-3,5-dione

C13H15NO6S — CID 5110518

IUPAC4-[(3,4-dimethoxyphenyl)methyl]-1,1-dioxo-1,4-thiazinane-3,5-dione
SMILESCOc1ccc(CN2C(=O)CS(=O)(=O)CC2=O)cc1OC
InChIInChI=1S/C13H15NO6S/c1-19-10-4-3-9(5-11(10)20-2)6-14-12(15)7-21(17,18)8-13(14)16/h3-5H,6-8H2,1-2H3
InChIKeyUWLKEEALAJAHKK-UHFFFAOYSA-N
MW313.33 g/mol
LogP-0.01
Rot. Bonds4

About 4-[(3,4-dimethoxyphenyl)methyl]-1,1-dioxo-1,4-thiazinane-3,5-dione

4-[(3,4-dimethoxyphenyl)methyl]-1,1-dioxo-1,4-thiazinane-3,5-dione (PubChem CID 5110518) has the molecular formula C13H15NO6S and a molecular weight of 313.33 g/mol. Its IUPAC name is 4-[(3,4-dimethoxyphenyl)methyl]-1,1-dioxo-1,4-thiazinane-3,5-dione.

Molecular Properties

Compound Name4-[(3,4-dimethoxyphenyl)methyl]-1,1-dioxo-1,4-thiazinane-3,5-dione
PubChem CID5110518
Molecular FormulaC13H15NO6S
Molecular Weight313.33 g/mol
Exact Mass313.06
IUPAC Name4-[(3,4-dimethoxyphenyl)methyl]-1,1-dioxo-1,4-thiazinane-3,5-dione
SMILESCOc1ccc(CN2C(=O)CS(=O)(=O)CC2=O)cc1OC
InChIInChI=1S/C13H15NO6S/c1-19-10-4-3-9(5-11(10)20-2)6-14-12(15)7-21(17,18)8-13(14)16/h3-5H,6-8H2,1-2H3
InChIKeyUWLKEEALAJAHKK-UHFFFAOYSA-N
XLogP-0.01
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.33
LogP ≤ 5-0.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[(3,4-dimethoxyphenyl)methyl]piperazine-2,6-dione
CID 63789962
1-[(3,4-dimethoxyphenyl)methyl]-4-(hydroxymethyl)pyrrolidin-2-one
CID 13422557
1-[(3,4-dimethoxyphenyl)methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione
CID 3282435
1-[(3-amino-4-methoxyphenyl)methyl]-4-methylpiperidine-2,6-dione
CID 62932933
1-[(3-ethoxy-4-methoxyphenyl)methyl]pyrrole-2,5-dione
CID 167490981
3-chloro-4-(3,4-dimethoxyphenyl)-1-[(3,4-dimethoxyphenyl)methyl]pyrrole-2,5-dione
CID 110583714
1-[(3,4-dimethoxyphenyl)methyl]-3,4-dimethyl-2H-pyrrol-5-one
CID 141173385
1-[(3,4-dimethoxyphenyl)methyl]-3-methyl-1,3-diazinan-2-one
CID 59011747
(3aR,7aR)-2-[(3-ethoxy-4-methoxyphenyl)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 96564616
5-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]-2-methoxybenzonitrile
CID 65344224
3-chloro-1-[(3,4-dimethoxyphenyl)methyl]-4-phenylpyrrole-2,5-dione
CID 110583454
3-[(3,4-dimethoxyphenyl)methyl]-5-methoxy-1,3-oxazolidin-2-one
CID 154721473

Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-dimethoxyphenyl)methyl]-1,1-dioxo-1,4-thiazinane-3,5-dione?
The IUPAC name of 4-[(3,4-dimethoxyphenyl)methyl]-1,1-dioxo-1,4-thiazinane-3,5-dione (CID 5110518) is 4-[(3,4-dimethoxyphenyl)methyl]-1,1-dioxo-1,4-thiazinane-3,5-dione.
What is the SMILES notation for 4-[(3,4-dimethoxyphenyl)methyl]-1,1-dioxo-1,4-thiazinane-3,5-dione?
The canonical SMILES for 4-[(3,4-dimethoxyphenyl)methyl]-1,1-dioxo-1,4-thiazinane-3,5-dione is COc1ccc(CN2C(=O)CS(=O)(=O)CC2=O)cc1OC.
What is the InChIKey of 4-[(3,4-dimethoxyphenyl)methyl]-1,1-dioxo-1,4-thiazinane-3,5-dione?
The InChIKey is UWLKEEALAJAHKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO6S/c1-19-10-4-3-9(5-11(10)20-2)6-14-12(15)7-21(17,18)8-13(14)16/h3-5H,6-8H2,1-2H3.
What are the key properties of 4-[(3,4-dimethoxyphenyl)methyl]-1,1-dioxo-1,4-thiazinane-3,5-dione?
4-[(3,4-dimethoxyphenyl)methyl]-1,1-dioxo-1,4-thiazinane-3,5-dione has a molecular weight of 313.33 g/mol, XLogP of -0.01, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-dimethoxyphenyl)methyl]-1,1-dioxo-1,4-thiazinane-3,5-dione is sourced from PubChem (CID 5110518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).