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

C18H19N3O4S — CID 5307723

IUPAC1-(3,4-dimethoxyphenyl)-3-(4-methyl-3-oxo-1,4-benzothiazin-6-yl)urea
SMILESCOc1ccc(NC(=O)Nc2ccc3c(c2)N(C)C(=O)CS3)cc1OC
InChIInChI=1S/C18H19N3O4S/c1-21-13-8-11(5-7-16(13)26-10-17(21)22)19-18(23)20-12-4-6-14(24-2)15(9-12)25-3/h4-9H,10H2,1-3H3,(H2,19,20,23)
InChIKeyZYMYXOGUDVBAPI-UHFFFAOYSA-N
MW373.43 g/mol
LogP3.42
Rot. Bonds4

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

1-(3,4-dimethoxyphenyl)-3-(4-methyl-3-oxo-1,4-benzothiazin-6-yl)urea (PubChem CID 5307723) has the molecular formula C18H19N3O4S and a molecular weight of 373.43 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-3-(4-methyl-3-oxo-1,4-benzothiazin-6-yl)urea.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-3-(4-methyl-3-oxo-1,4-benzothiazin-6-yl)urea
PubChem CID5307723
Molecular FormulaC18H19N3O4S
Molecular Weight373.43 g/mol
Exact Mass373.11
IUPAC Name1-(3,4-dimethoxyphenyl)-3-(4-methyl-3-oxo-1,4-benzothiazin-6-yl)urea
SMILESCOc1ccc(NC(=O)Nc2ccc3c(c2)N(C)C(=O)CS3)cc1OC
InChIInChI=1S/C18H19N3O4S/c1-21-13-8-11(5-7-16(13)26-10-17(21)22)19-18(23)20-12-4-6-14(24-2)15(9-12)25-3/h4-9H,10H2,1-3H3,(H2,19,20,23)
InChIKeyZYMYXOGUDVBAPI-UHFFFAOYSA-N
XLogP3.42
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-3-(4-methyl-3-oxo-1,4-benzothiazin-6-yl)urea?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-3-(4-methyl-3-oxo-1,4-benzothiazin-6-yl)urea (CID 5307723) is 1-(3,4-dimethoxyphenyl)-3-(4-methyl-3-oxo-1,4-benzothiazin-6-yl)urea.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-3-(4-methyl-3-oxo-1,4-benzothiazin-6-yl)urea?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-3-(4-methyl-3-oxo-1,4-benzothiazin-6-yl)urea is COc1ccc(NC(=O)Nc2ccc3c(c2)N(C)C(=O)CS3)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-3-(4-methyl-3-oxo-1,4-benzothiazin-6-yl)urea?
The InChIKey is ZYMYXOGUDVBAPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O4S/c1-21-13-8-11(5-7-16(13)26-10-17(21)22)19-18(23)20-12-4-6-14(24-2)15(9-12)25-3/h4-9H,10H2,1-3H3,(H2,19,20,23).
What are the key properties of 1-(3,4-dimethoxyphenyl)-3-(4-methyl-3-oxo-1,4-benzothiazin-6-yl)urea?
1-(3,4-dimethoxyphenyl)-3-(4-methyl-3-oxo-1,4-benzothiazin-6-yl)urea has a molecular weight of 373.43 g/mol, XLogP of 3.42, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-3-(4-methyl-3-oxo-1,4-benzothiazin-6-yl)urea is sourced from PubChem (CID 5307723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).