2-(2,4-dimethoxyanilino)-3,1-benzothiazin-4-one

C16H14N2O3S — CID 661568

IUPAC2-(2,4-dimethoxyanilino)-3,1-benzothiazin-4-one
SMILESCOc1ccc(Nc2nc3ccccc3c(=O)s2)c(OC)c1
InChIInChI=1S/C16H14N2O3S/c1-20-10-7-8-13(14(9-10)21-2)18-16-17-12-6-4-3-5-11(12)15(19)22-16/h3-9H,1-2H3,(H,17,18)
InChIKeyCWBSGESTNWSNGW-UHFFFAOYSA-N
MW314.37 g/mol
LogP3.42
Rot. Bonds4

About 2-(2,4-dimethoxyanilino)-3,1-benzothiazin-4-one

2-(2,4-dimethoxyanilino)-3,1-benzothiazin-4-one (PubChem CID 661568) has the molecular formula C16H14N2O3S and a molecular weight of 314.37 g/mol. Its IUPAC name is 2-(2,4-dimethoxyanilino)-3,1-benzothiazin-4-one.

Molecular Properties

Compound Name2-(2,4-dimethoxyanilino)-3,1-benzothiazin-4-one
PubChem CID661568
Molecular FormulaC16H14N2O3S
Molecular Weight314.37 g/mol
Exact Mass314.07
IUPAC Name2-(2,4-dimethoxyanilino)-3,1-benzothiazin-4-one
SMILESCOc1ccc(Nc2nc3ccccc3c(=O)s2)c(OC)c1
InChIInChI=1S/C16H14N2O3S/c1-20-10-7-8-13(14(9-10)21-2)18-16-17-12-6-4-3-5-11(12)15(19)22-16/h3-9H,1-2H3,(H,17,18)
InChIKeyCWBSGESTNWSNGW-UHFFFAOYSA-N
XLogP3.42
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dimethoxyanilino)-3,1-benzothiazin-4-one?
The IUPAC name of 2-(2,4-dimethoxyanilino)-3,1-benzothiazin-4-one (CID 661568) is 2-(2,4-dimethoxyanilino)-3,1-benzothiazin-4-one.
What is the SMILES notation for 2-(2,4-dimethoxyanilino)-3,1-benzothiazin-4-one?
The canonical SMILES for 2-(2,4-dimethoxyanilino)-3,1-benzothiazin-4-one is COc1ccc(Nc2nc3ccccc3c(=O)s2)c(OC)c1.
What is the InChIKey of 2-(2,4-dimethoxyanilino)-3,1-benzothiazin-4-one?
The InChIKey is CWBSGESTNWSNGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O3S/c1-20-10-7-8-13(14(9-10)21-2)18-16-17-12-6-4-3-5-11(12)15(19)22-16/h3-9H,1-2H3,(H,17,18).
What are the key properties of 2-(2,4-dimethoxyanilino)-3,1-benzothiazin-4-one?
2-(2,4-dimethoxyanilino)-3,1-benzothiazin-4-one has a molecular weight of 314.37 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dimethoxyanilino)-3,1-benzothiazin-4-one is sourced from PubChem (CID 661568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).