7-anilino-2-methyl-4-(4-methylpentan-2-yl)-1,4-benzothiazin-3-one

C21H26N2OS — CID 3694409

IUPAC7-anilino-2-methyl-4-(4-methylpentan-2-yl)-1,4-benzothiazin-3-one
SMILESCC(C)CC(C)N1C(=O)C(C)Sc2cc(Nc3ccccc3)ccc21
InChIInChI=1S/C21H26N2OS/c1-14(2)12-15(3)23-19-11-10-18(22-17-8-6-5-7-9-17)13-20(19)25-16(4)21(23)24/h5-11,13-16,22H,12H2,1-4H3
InChIKeyXEVYNKHKDAJGOI-UHFFFAOYSA-N
MW354.52 g/mol
LogP5.69
Rot. Bonds5

About 7-anilino-2-methyl-4-(4-methylpentan-2-yl)-1,4-benzothiazin-3-one

7-anilino-2-methyl-4-(4-methylpentan-2-yl)-1,4-benzothiazin-3-one (PubChem CID 3694409) has the molecular formula C21H26N2OS and a molecular weight of 354.52 g/mol. Its IUPAC name is 7-anilino-2-methyl-4-(4-methylpentan-2-yl)-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name7-anilino-2-methyl-4-(4-methylpentan-2-yl)-1,4-benzothiazin-3-one
PubChem CID3694409
Molecular FormulaC21H26N2OS
Molecular Weight354.52 g/mol
Exact Mass354.18
IUPAC Name7-anilino-2-methyl-4-(4-methylpentan-2-yl)-1,4-benzothiazin-3-one
SMILESCC(C)CC(C)N1C(=O)C(C)Sc2cc(Nc3ccccc3)ccc21
InChIInChI=1S/C21H26N2OS/c1-14(2)12-15(3)23-19-11-10-18(22-17-8-6-5-7-9-17)13-20(19)25-16(4)21(23)24/h5-11,13-16,22H,12H2,1-4H3
InChIKeyXEVYNKHKDAJGOI-UHFFFAOYSA-N
XLogP5.69
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.52
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-anilino-2-methyl-4-(4-methylpentan-2-yl)-1,4-benzothiazin-3-one?
The IUPAC name of 7-anilino-2-methyl-4-(4-methylpentan-2-yl)-1,4-benzothiazin-3-one (CID 3694409) is 7-anilino-2-methyl-4-(4-methylpentan-2-yl)-1,4-benzothiazin-3-one.
What is the SMILES notation for 7-anilino-2-methyl-4-(4-methylpentan-2-yl)-1,4-benzothiazin-3-one?
The canonical SMILES for 7-anilino-2-methyl-4-(4-methylpentan-2-yl)-1,4-benzothiazin-3-one is CC(C)CC(C)N1C(=O)C(C)Sc2cc(Nc3ccccc3)ccc21.
What is the InChIKey of 7-anilino-2-methyl-4-(4-methylpentan-2-yl)-1,4-benzothiazin-3-one?
The InChIKey is XEVYNKHKDAJGOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2OS/c1-14(2)12-15(3)23-19-11-10-18(22-17-8-6-5-7-9-17)13-20(19)25-16(4)21(23)24/h5-11,13-16,22H,12H2,1-4H3.
What are the key properties of 7-anilino-2-methyl-4-(4-methylpentan-2-yl)-1,4-benzothiazin-3-one?
7-anilino-2-methyl-4-(4-methylpentan-2-yl)-1,4-benzothiazin-3-one has a molecular weight of 354.52 g/mol, XLogP of 5.69, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-anilino-2-methyl-4-(4-methylpentan-2-yl)-1,4-benzothiazin-3-one is sourced from PubChem (CID 3694409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).