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

C20H24N2OS — CID 3847326

IUPAC7-anilino-4-(4-methylpentan-2-yl)-1,4-benzothiazin-3-one
SMILESCC(C)CC(C)N1C(=O)CSc2cc(Nc3ccccc3)ccc21
InChIInChI=1S/C20H24N2OS/c1-14(2)11-15(3)22-18-10-9-17(12-19(18)24-13-20(22)23)21-16-7-5-4-6-8-16/h4-10,12,14-15,21H,11,13H2,1-3H3
InChIKeyKOVGSKBPXZUOEO-UHFFFAOYSA-N
MW340.49 g/mol
LogP5.30
Rot. Bonds5

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

7-anilino-4-(4-methylpentan-2-yl)-1,4-benzothiazin-3-one (PubChem CID 3847326) has the molecular formula C20H24N2OS and a molecular weight of 340.49 g/mol. Its IUPAC name is 7-anilino-4-(4-methylpentan-2-yl)-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name7-anilino-4-(4-methylpentan-2-yl)-1,4-benzothiazin-3-one
PubChem CID3847326
Molecular FormulaC20H24N2OS
Molecular Weight340.49 g/mol
Exact Mass340.16
IUPAC Name7-anilino-4-(4-methylpentan-2-yl)-1,4-benzothiazin-3-one
SMILESCC(C)CC(C)N1C(=O)CSc2cc(Nc3ccccc3)ccc21
InChIInChI=1S/C20H24N2OS/c1-14(2)11-15(3)22-18-10-9-17(12-19(18)24-13-20(22)23)21-16-7-5-4-6-8-16/h4-10,12,14-15,21H,11,13H2,1-3H3
InChIKeyKOVGSKBPXZUOEO-UHFFFAOYSA-N
XLogP5.30
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.49
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-anilino-4-(4-methylpentan-2-yl)-1,4-benzothiazin-3-one?
The IUPAC name of 7-anilino-4-(4-methylpentan-2-yl)-1,4-benzothiazin-3-one (CID 3847326) is 7-anilino-4-(4-methylpentan-2-yl)-1,4-benzothiazin-3-one.
What is the SMILES notation for 7-anilino-4-(4-methylpentan-2-yl)-1,4-benzothiazin-3-one?
The canonical SMILES for 7-anilino-4-(4-methylpentan-2-yl)-1,4-benzothiazin-3-one is CC(C)CC(C)N1C(=O)CSc2cc(Nc3ccccc3)ccc21.
What is the InChIKey of 7-anilino-4-(4-methylpentan-2-yl)-1,4-benzothiazin-3-one?
The InChIKey is KOVGSKBPXZUOEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2OS/c1-14(2)11-15(3)22-18-10-9-17(12-19(18)24-13-20(22)23)21-16-7-5-4-6-8-16/h4-10,12,14-15,21H,11,13H2,1-3H3.
What are the key properties of 7-anilino-4-(4-methylpentan-2-yl)-1,4-benzothiazin-3-one?
7-anilino-4-(4-methylpentan-2-yl)-1,4-benzothiazin-3-one has a molecular weight of 340.49 g/mol, XLogP of 5.30, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-anilino-4-(4-methylpentan-2-yl)-1,4-benzothiazin-3-one is sourced from PubChem (CID 3847326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).