(2R)-2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-methyl-N-phenylpropanamide

C18H18N2OS2 — CID 8004927

IUPAC(2R)-2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-methyl-N-phenylpropanamide
SMILESC[C@@H](SC1=Nc2ccccc2CS1)C(=O)N(C)c1ccccc1
InChIInChI=1S/C18H18N2OS2/c1-13(17(21)20(2)15-9-4-3-5-10-15)23-18-19-16-11-7-6-8-14(16)12-22-18/h3-11,13H,12H2,1-2H3/t13-/m1/s1
InChIKeyVVTXXAGVBAJBHW-CYBMUJFWSA-N
MW342.49 g/mol
LogP4.71
Rot. Bonds3

About (2R)-2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-methyl-N-phenylpropanamide

(2R)-2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-methyl-N-phenylpropanamide (PubChem CID 8004927) has the molecular formula C18H18N2OS2 and a molecular weight of 342.49 g/mol. Its IUPAC name is (2R)-2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-methyl-N-phenylpropanamide.

Molecular Properties

Compound Name(2R)-2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-methyl-N-phenylpropanamide
PubChem CID8004927
Molecular FormulaC18H18N2OS2
Molecular Weight342.49 g/mol
Exact Mass342.09
IUPAC Name(2R)-2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-methyl-N-phenylpropanamide
SMILESC[C@@H](SC1=Nc2ccccc2CS1)C(=O)N(C)c1ccccc1
InChIInChI=1S/C18H18N2OS2/c1-13(17(21)20(2)15-9-4-3-5-10-15)23-18-19-16-11-7-6-8-14(16)12-22-18/h3-11,13H,12H2,1-2H3/t13-/m1/s1
InChIKeyVVTXXAGVBAJBHW-CYBMUJFWSA-N
XLogP4.71
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.49
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-methyl-N-phenylpropanamide?
The IUPAC name of (2R)-2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-methyl-N-phenylpropanamide (CID 8004927) is (2R)-2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-methyl-N-phenylpropanamide.
What is the SMILES notation for (2R)-2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-methyl-N-phenylpropanamide?
The canonical SMILES for (2R)-2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-methyl-N-phenylpropanamide is C[C@@H](SC1=Nc2ccccc2CS1)C(=O)N(C)c1ccccc1.
What is the InChIKey of (2R)-2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-methyl-N-phenylpropanamide?
The InChIKey is VVTXXAGVBAJBHW-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H18N2OS2/c1-13(17(21)20(2)15-9-4-3-5-10-15)23-18-19-16-11-7-6-8-14(16)12-22-18/h3-11,13H,12H2,1-2H3/t13-/m1/s1.
What are the key properties of (2R)-2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-methyl-N-phenylpropanamide?
(2R)-2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-methyl-N-phenylpropanamide has a molecular weight of 342.49 g/mol, XLogP of 4.71, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-methyl-N-phenylpropanamide is sourced from PubChem (CID 8004927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).