7-anilino-4-propan-2-yl-1,4-benzothiazin-3-one

C17H18N2OS — CID 3832422

IUPAC7-anilino-4-propan-2-yl-1,4-benzothiazin-3-one
SMILESCC(C)N1C(=O)CSc2cc(Nc3ccccc3)ccc21
InChIInChI=1S/C17H18N2OS/c1-12(2)19-15-9-8-14(10-16(15)21-11-17(19)20)18-13-6-4-3-5-7-13/h3-10,12,18H,11H2,1-2H3
InChIKeyZKWPZHXBKWJMTP-UHFFFAOYSA-N
MW298.41 g/mol
LogP4.28
Rot. Bonds3

About 7-anilino-4-propan-2-yl-1,4-benzothiazin-3-one

7-anilino-4-propan-2-yl-1,4-benzothiazin-3-one (PubChem CID 3832422) has the molecular formula C17H18N2OS and a molecular weight of 298.41 g/mol. Its IUPAC name is 7-anilino-4-propan-2-yl-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name7-anilino-4-propan-2-yl-1,4-benzothiazin-3-one
PubChem CID3832422
Molecular FormulaC17H18N2OS
Molecular Weight298.41 g/mol
Exact Mass298.11
IUPAC Name7-anilino-4-propan-2-yl-1,4-benzothiazin-3-one
SMILESCC(C)N1C(=O)CSc2cc(Nc3ccccc3)ccc21
InChIInChI=1S/C17H18N2OS/c1-12(2)19-15-9-8-14(10-16(15)21-11-17(19)20)18-13-6-4-3-5-7-13/h3-10,12,18H,11H2,1-2H3
InChIKeyZKWPZHXBKWJMTP-UHFFFAOYSA-N
XLogP4.28
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-anilino-4-propan-2-yl-1,4-benzothiazin-3-one?
The IUPAC name of 7-anilino-4-propan-2-yl-1,4-benzothiazin-3-one (CID 3832422) is 7-anilino-4-propan-2-yl-1,4-benzothiazin-3-one.
What is the SMILES notation for 7-anilino-4-propan-2-yl-1,4-benzothiazin-3-one?
The canonical SMILES for 7-anilino-4-propan-2-yl-1,4-benzothiazin-3-one is CC(C)N1C(=O)CSc2cc(Nc3ccccc3)ccc21.
What is the InChIKey of 7-anilino-4-propan-2-yl-1,4-benzothiazin-3-one?
The InChIKey is ZKWPZHXBKWJMTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2OS/c1-12(2)19-15-9-8-14(10-16(15)21-11-17(19)20)18-13-6-4-3-5-7-13/h3-10,12,18H,11H2,1-2H3.
What are the key properties of 7-anilino-4-propan-2-yl-1,4-benzothiazin-3-one?
7-anilino-4-propan-2-yl-1,4-benzothiazin-3-one has a molecular weight of 298.41 g/mol, XLogP of 4.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-anilino-4-propan-2-yl-1,4-benzothiazin-3-one is sourced from PubChem (CID 3832422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).