3-[(4-methylphenyl)methyl]-6-(3-phenylprop-1-ynyl)-1,3-benzothiazine-2,4-dione

C25H19NO2S — CID 142844242

IUPAC3-[(4-methylphenyl)methyl]-6-(3-phenylprop-1-ynyl)-1,3-benzothiazine-2,4-dione
SMILESCc1ccc(Cn2c(=O)sc3ccc(C#CCc4ccccc4)cc3c2=O)cc1
InChIInChI=1S/C25H19NO2S/c1-18-10-12-21(13-11-18)17-26-24(27)22-16-20(14-15-23(22)29-25(26)28)9-5-8-19-6-3-2-4-7-19/h2-4,6-7,10-16H,8,17H2,1H3
InChIKeyKZVTVFXBMUFOJJ-UHFFFAOYSA-N
MW397.50 g/mol
LogP4.37
Rot. Bonds3

About 3-[(4-methylphenyl)methyl]-6-(3-phenylprop-1-ynyl)-1,3-benzothiazine-2,4-dione

3-[(4-methylphenyl)methyl]-6-(3-phenylprop-1-ynyl)-1,3-benzothiazine-2,4-dione (PubChem CID 142844242) has the molecular formula C25H19NO2S and a molecular weight of 397.50 g/mol. Its IUPAC name is 3-[(4-methylphenyl)methyl]-6-(3-phenylprop-1-ynyl)-1,3-benzothiazine-2,4-dione.

Molecular Properties

Compound Name3-[(4-methylphenyl)methyl]-6-(3-phenylprop-1-ynyl)-1,3-benzothiazine-2,4-dione
PubChem CID142844242
Molecular FormulaC25H19NO2S
Molecular Weight397.50 g/mol
Exact Mass397.11
IUPAC Name3-[(4-methylphenyl)methyl]-6-(3-phenylprop-1-ynyl)-1,3-benzothiazine-2,4-dione
SMILESCc1ccc(Cn2c(=O)sc3ccc(C#CCc4ccccc4)cc3c2=O)cc1
InChIInChI=1S/C25H19NO2S/c1-18-10-12-21(13-11-18)17-26-24(27)22-16-20(14-15-23(22)29-25(26)28)9-5-8-19-6-3-2-4-7-19/h2-4,6-7,10-16H,8,17H2,1H3
InChIKeyKZVTVFXBMUFOJJ-UHFFFAOYSA-N
XLogP4.37
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylphenyl)methyl]-6-(3-phenylprop-1-ynyl)-1,3-benzothiazine-2,4-dione?
The IUPAC name of 3-[(4-methylphenyl)methyl]-6-(3-phenylprop-1-ynyl)-1,3-benzothiazine-2,4-dione (CID 142844242) is 3-[(4-methylphenyl)methyl]-6-(3-phenylprop-1-ynyl)-1,3-benzothiazine-2,4-dione.
What is the SMILES notation for 3-[(4-methylphenyl)methyl]-6-(3-phenylprop-1-ynyl)-1,3-benzothiazine-2,4-dione?
The canonical SMILES for 3-[(4-methylphenyl)methyl]-6-(3-phenylprop-1-ynyl)-1,3-benzothiazine-2,4-dione is Cc1ccc(Cn2c(=O)sc3ccc(C#CCc4ccccc4)cc3c2=O)cc1.
What is the InChIKey of 3-[(4-methylphenyl)methyl]-6-(3-phenylprop-1-ynyl)-1,3-benzothiazine-2,4-dione?
The InChIKey is KZVTVFXBMUFOJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19NO2S/c1-18-10-12-21(13-11-18)17-26-24(27)22-16-20(14-15-23(22)29-25(26)28)9-5-8-19-6-3-2-4-7-19/h2-4,6-7,10-16H,8,17H2,1H3.
What are the key properties of 3-[(4-methylphenyl)methyl]-6-(3-phenylprop-1-ynyl)-1,3-benzothiazine-2,4-dione?
3-[(4-methylphenyl)methyl]-6-(3-phenylprop-1-ynyl)-1,3-benzothiazine-2,4-dione has a molecular weight of 397.50 g/mol, XLogP of 4.37, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylphenyl)methyl]-6-(3-phenylprop-1-ynyl)-1,3-benzothiazine-2,4-dione is sourced from PubChem (CID 142844242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).