2-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(trifluoromethyl)-1,4-benzothiazin-3-one

C15H13F3N2OS2 — CID 126475404

IUPAC2-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(trifluoromethyl)-1,4-benzothiazin-3-one
SMILESCc1nc(CN2C(=O)C(C)Sc3ccc(C(F)(F)F)cc32)cs1
InChIInChI=1S/C15H13F3N2OS2/c1-8-14(21)20(6-11-7-22-9(2)19-11)12-5-10(15(16,17)18)3-4-13(12)23-8/h3-5,7-8H,6H2,1-2H3
InChIKeyMQQPFLZQLFJQIS-UHFFFAOYSA-N
MW358.41 g/mol
LogP4.50
Rot. Bonds2

About 2-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(trifluoromethyl)-1,4-benzothiazin-3-one

2-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(trifluoromethyl)-1,4-benzothiazin-3-one (PubChem CID 126475404) has the molecular formula C15H13F3N2OS2 and a molecular weight of 358.41 g/mol. Its IUPAC name is 2-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(trifluoromethyl)-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name2-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(trifluoromethyl)-1,4-benzothiazin-3-one
PubChem CID126475404
Molecular FormulaC15H13F3N2OS2
Molecular Weight358.41 g/mol
Exact Mass358.04
IUPAC Name2-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(trifluoromethyl)-1,4-benzothiazin-3-one
SMILESCc1nc(CN2C(=O)C(C)Sc3ccc(C(F)(F)F)cc32)cs1
InChIInChI=1S/C15H13F3N2OS2/c1-8-14(21)20(6-11-7-22-9(2)19-11)12-5-10(15(16,17)18)3-4-13(12)23-8/h3-5,7-8H,6H2,1-2H3
InChIKeyMQQPFLZQLFJQIS-UHFFFAOYSA-N
XLogP4.50
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.41
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(trifluoromethyl)-1,4-benzothiazin-3-one?
The IUPAC name of 2-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(trifluoromethyl)-1,4-benzothiazin-3-one (CID 126475404) is 2-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(trifluoromethyl)-1,4-benzothiazin-3-one.
What is the SMILES notation for 2-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(trifluoromethyl)-1,4-benzothiazin-3-one?
The canonical SMILES for 2-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(trifluoromethyl)-1,4-benzothiazin-3-one is Cc1nc(CN2C(=O)C(C)Sc3ccc(C(F)(F)F)cc32)cs1.
What is the InChIKey of 2-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(trifluoromethyl)-1,4-benzothiazin-3-one?
The InChIKey is MQQPFLZQLFJQIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N2OS2/c1-8-14(21)20(6-11-7-22-9(2)19-11)12-5-10(15(16,17)18)3-4-13(12)23-8/h3-5,7-8H,6H2,1-2H3.
What are the key properties of 2-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(trifluoromethyl)-1,4-benzothiazin-3-one?
2-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(trifluoromethyl)-1,4-benzothiazin-3-one has a molecular weight of 358.41 g/mol, XLogP of 4.50, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(trifluoromethyl)-1,4-benzothiazin-3-one is sourced from PubChem (CID 126475404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).