1-(4-ethoxyphenyl)-3-(4-methyl-3-oxo-1,4-benzothiazin-6-yl)urea

C18H19N3O3S — CID 5309608

IUPAC1-(4-ethoxyphenyl)-3-(4-methyl-3-oxo-1,4-benzothiazin-6-yl)urea
SMILESCCOc1ccc(NC(=O)Nc2ccc3c(c2)N(C)C(=O)CS3)cc1
InChIInChI=1S/C18H19N3O3S/c1-3-24-14-7-4-12(5-8-14)19-18(23)20-13-6-9-16-15(10-13)21(2)17(22)11-25-16/h4-10H,3,11H2,1-2H3,(H2,19,20,23)
InChIKeyZTGKFWXUZVCBAW-UHFFFAOYSA-N
MW357.44 g/mol
LogP3.80
Rot. Bonds4

About 1-(4-ethoxyphenyl)-3-(4-methyl-3-oxo-1,4-benzothiazin-6-yl)urea

1-(4-ethoxyphenyl)-3-(4-methyl-3-oxo-1,4-benzothiazin-6-yl)urea (PubChem CID 5309608) has the molecular formula C18H19N3O3S and a molecular weight of 357.44 g/mol. Its IUPAC name is 1-(4-ethoxyphenyl)-3-(4-methyl-3-oxo-1,4-benzothiazin-6-yl)urea.

Molecular Properties

Compound Name1-(4-ethoxyphenyl)-3-(4-methyl-3-oxo-1,4-benzothiazin-6-yl)urea
PubChem CID5309608
Molecular FormulaC18H19N3O3S
Molecular Weight357.44 g/mol
Exact Mass357.11
IUPAC Name1-(4-ethoxyphenyl)-3-(4-methyl-3-oxo-1,4-benzothiazin-6-yl)urea
SMILESCCOc1ccc(NC(=O)Nc2ccc3c(c2)N(C)C(=O)CS3)cc1
InChIInChI=1S/C18H19N3O3S/c1-3-24-14-7-4-12(5-8-14)19-18(23)20-13-6-9-16-15(10-13)21(2)17(22)11-25-16/h4-10H,3,11H2,1-2H3,(H2,19,20,23)
InChIKeyZTGKFWXUZVCBAW-UHFFFAOYSA-N
XLogP3.80
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.44
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxyphenyl)-3-(4-methyl-3-oxo-1,4-benzothiazin-6-yl)urea?
The IUPAC name of 1-(4-ethoxyphenyl)-3-(4-methyl-3-oxo-1,4-benzothiazin-6-yl)urea (CID 5309608) is 1-(4-ethoxyphenyl)-3-(4-methyl-3-oxo-1,4-benzothiazin-6-yl)urea.
What is the SMILES notation for 1-(4-ethoxyphenyl)-3-(4-methyl-3-oxo-1,4-benzothiazin-6-yl)urea?
The canonical SMILES for 1-(4-ethoxyphenyl)-3-(4-methyl-3-oxo-1,4-benzothiazin-6-yl)urea is CCOc1ccc(NC(=O)Nc2ccc3c(c2)N(C)C(=O)CS3)cc1.
What is the InChIKey of 1-(4-ethoxyphenyl)-3-(4-methyl-3-oxo-1,4-benzothiazin-6-yl)urea?
The InChIKey is ZTGKFWXUZVCBAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O3S/c1-3-24-14-7-4-12(5-8-14)19-18(23)20-13-6-9-16-15(10-13)21(2)17(22)11-25-16/h4-10H,3,11H2,1-2H3,(H2,19,20,23).
What are the key properties of 1-(4-ethoxyphenyl)-3-(4-methyl-3-oxo-1,4-benzothiazin-6-yl)urea?
1-(4-ethoxyphenyl)-3-(4-methyl-3-oxo-1,4-benzothiazin-6-yl)urea has a molecular weight of 357.44 g/mol, XLogP of 3.80, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxyphenyl)-3-(4-methyl-3-oxo-1,4-benzothiazin-6-yl)urea is sourced from PubChem (CID 5309608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).