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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Related Compounds

3-(2-Methoxyphenyl)-2-propylsulfanylquinazolin-4-one
CID 1967844
N-(2,4-dimethoxyphenyl)-2-[3-(3-morpholin-4-ylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 3311104
3-(2,4-Dimethoxyphenyl)-2-[(4-methoxyphenyl)methylsulfanyl]-6-methylquinazolin-4-one
CID 134146706
2-[2-(3-methoxyphenoxy)ethylsulfanyl]-1H-quinazolin-4-one
CID 135423687
[2-(2,4-dimethoxyanilino)-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135543298
N-(2,4-dimethoxyphenyl)-2-{[3-(3-ethoxypropyl)-4-oxo-3,4-dihydroquinazolin-2-yl]sulfanyl}acetamide
CID 3596491
N~1~-(2,4-dimethoxyphenyl)-N~3~-[(4-oxoquinazolin-3(4H)-yl)acetyl]-beta-alaninamide
CID 3237827
N-(4-methoxyphenyl)-2-[(3-methyl-4-oxo-3,4-dihydroquinazolin-2-yl)sulfanyl]acetamide
CID 1148929
2-(4-Ethoxyanilino)-3,1-benzothiazin-4-one
CID 884827
4-[2-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-N-(oxolan-2-ylmethyl)butanamide
CID 6616233
2-[3-(2-Ethoxy-phenyl)-4-oxo-3,4-dihydro-quinazolin-2-ylsulfanyl]-acetamide
CID 654165
2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-N-(2-methoxyphenyl)acetamide
CID 1132054

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).