N-[(4-methylphenyl)methyl]-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide

C18H18N2O2S — CID 2766177

IUPACN-[(4-methylphenyl)methyl]-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide
SMILESCc1ccc(CNC(=O)CC2Sc3ccccc3NC2=O)cc1
InChIInChI=1S/C18H18N2O2S/c1-12-6-8-13(9-7-12)11-19-17(21)10-16-18(22)20-14-4-2-3-5-15(14)23-16/h2-9,16H,10-11H2,1H3,(H,19,21)(H,20,22)
InChIKeyYSCKBXBVWPZXMI-UHFFFAOYSA-N
MW326.42 g/mol
LogP3.11
Rot. Bonds4

About N-[(4-methylphenyl)methyl]-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide

N-[(4-methylphenyl)methyl]-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide (PubChem CID 2766177) has the molecular formula C18H18N2O2S and a molecular weight of 326.42 g/mol. Its IUPAC name is N-[(4-methylphenyl)methyl]-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide.

Molecular Properties

Compound NameN-[(4-methylphenyl)methyl]-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide
PubChem CID2766177
Molecular FormulaC18H18N2O2S
Molecular Weight326.42 g/mol
Exact Mass326.11
IUPAC NameN-[(4-methylphenyl)methyl]-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide
SMILESCc1ccc(CNC(=O)CC2Sc3ccccc3NC2=O)cc1
InChIInChI=1S/C18H18N2O2S/c1-12-6-8-13(9-7-12)11-19-17(21)10-16-18(22)20-14-4-2-3-5-15(14)23-16/h2-9,16H,10-11H2,1H3,(H,19,21)(H,20,22)
InChIKeyYSCKBXBVWPZXMI-UHFFFAOYSA-N
XLogP3.11
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(4-methylphenyl)methyl]-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide?
The IUPAC name of N-[(4-methylphenyl)methyl]-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide (CID 2766177) is N-[(4-methylphenyl)methyl]-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide.
What is the SMILES notation for N-[(4-methylphenyl)methyl]-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide?
The canonical SMILES for N-[(4-methylphenyl)methyl]-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide is Cc1ccc(CNC(=O)CC2Sc3ccccc3NC2=O)cc1.
What is the InChIKey of N-[(4-methylphenyl)methyl]-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide?
The InChIKey is YSCKBXBVWPZXMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2S/c1-12-6-8-13(9-7-12)11-19-17(21)10-16-18(22)20-14-4-2-3-5-15(14)23-16/h2-9,16H,10-11H2,1H3,(H,19,21)(H,20,22).
What are the key properties of N-[(4-methylphenyl)methyl]-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide?
N-[(4-methylphenyl)methyl]-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide has a molecular weight of 326.42 g/mol, XLogP of 3.11, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylphenyl)methyl]-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide is sourced from PubChem (CID 2766177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).