2-(4-tert-butyl-N-methylanilino)-6-methyl-1,3-benzothiazin-4-one

C20H22N2OS — CID 59485368

IUPAC2-(4-tert-butyl-N-methylanilino)-6-methyl-1,3-benzothiazin-4-one
SMILESCc1ccc2sc(N(C)c3ccc(C(C)(C)C)cc3)nc(=O)c2c1
InChIInChI=1S/C20H22N2OS/c1-13-6-11-17-16(12-13)18(23)21-19(24-17)22(5)15-9-7-14(8-10-15)20(2,3)4/h6-12H,1-5H3
InChIKeyHTPBDWRRBPYDKE-UHFFFAOYSA-N
MW338.48 g/mol
LogP5.03
Rot. Bonds2

About 2-(4-tert-butyl-N-methylanilino)-6-methyl-1,3-benzothiazin-4-one

2-(4-tert-butyl-N-methylanilino)-6-methyl-1,3-benzothiazin-4-one (PubChem CID 59485368) has the molecular formula C20H22N2OS and a molecular weight of 338.48 g/mol. Its IUPAC name is 2-(4-tert-butyl-N-methylanilino)-6-methyl-1,3-benzothiazin-4-one.

Molecular Properties

Compound Name2-(4-tert-butyl-N-methylanilino)-6-methyl-1,3-benzothiazin-4-one
PubChem CID59485368
Molecular FormulaC20H22N2OS
Molecular Weight338.48 g/mol
Exact Mass338.15
IUPAC Name2-(4-tert-butyl-N-methylanilino)-6-methyl-1,3-benzothiazin-4-one
SMILESCc1ccc2sc(N(C)c3ccc(C(C)(C)C)cc3)nc(=O)c2c1
InChIInChI=1S/C20H22N2OS/c1-13-6-11-17-16(12-13)18(23)21-19(24-17)22(5)15-9-7-14(8-10-15)20(2,3)4/h6-12H,1-5H3
InChIKeyHTPBDWRRBPYDKE-UHFFFAOYSA-N
XLogP5.03
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.48
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butyl-N-methylanilino)-6-methyl-1,3-benzothiazin-4-one?
The IUPAC name of 2-(4-tert-butyl-N-methylanilino)-6-methyl-1,3-benzothiazin-4-one (CID 59485368) is 2-(4-tert-butyl-N-methylanilino)-6-methyl-1,3-benzothiazin-4-one.
What is the SMILES notation for 2-(4-tert-butyl-N-methylanilino)-6-methyl-1,3-benzothiazin-4-one?
The canonical SMILES for 2-(4-tert-butyl-N-methylanilino)-6-methyl-1,3-benzothiazin-4-one is Cc1ccc2sc(N(C)c3ccc(C(C)(C)C)cc3)nc(=O)c2c1.
What is the InChIKey of 2-(4-tert-butyl-N-methylanilino)-6-methyl-1,3-benzothiazin-4-one?
The InChIKey is HTPBDWRRBPYDKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2OS/c1-13-6-11-17-16(12-13)18(23)21-19(24-17)22(5)15-9-7-14(8-10-15)20(2,3)4/h6-12H,1-5H3.
What are the key properties of 2-(4-tert-butyl-N-methylanilino)-6-methyl-1,3-benzothiazin-4-one?
2-(4-tert-butyl-N-methylanilino)-6-methyl-1,3-benzothiazin-4-one has a molecular weight of 338.48 g/mol, XLogP of 5.03, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butyl-N-methylanilino)-6-methyl-1,3-benzothiazin-4-one is sourced from PubChem (CID 59485368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).