1-(3-methoxyphenyl)-3-(1,1,3-trioxo-1,2-benzothiazol-6-yl)urea

C15H13N3O5S — CID 70691666

IUPAC1-(3-methoxyphenyl)-3-(1,1,3-trioxo-1,2-benzothiazol-6-yl)urea
SMILESCOc1cccc(NC(=O)Nc2ccc3c(c2)S(=O)(=O)NC3=O)c1
InChIInChI=1S/C15H13N3O5S/c1-23-11-4-2-3-9(7-11)16-15(20)17-10-5-6-12-13(8-10)24(21,22)18-14(12)19/h2-8H,1H3,(H,18,19)(H2,16,17,20)
InChIKeyJXKXEIPOFYVGPT-UHFFFAOYSA-N
MW347.35 g/mol
LogP1.77
Rot. Bonds3

About 1-(3-methoxyphenyl)-3-(1,1,3-trioxo-1,2-benzothiazol-6-yl)urea

1-(3-methoxyphenyl)-3-(1,1,3-trioxo-1,2-benzothiazol-6-yl)urea (PubChem CID 70691666) has the molecular formula C15H13N3O5S and a molecular weight of 347.35 g/mol. Its IUPAC name is 1-(3-methoxyphenyl)-3-(1,1,3-trioxo-1,2-benzothiazol-6-yl)urea.

Molecular Properties

Compound Name1-(3-methoxyphenyl)-3-(1,1,3-trioxo-1,2-benzothiazol-6-yl)urea
PubChem CID70691666
Molecular FormulaC15H13N3O5S
Molecular Weight347.35 g/mol
Exact Mass347.06
IUPAC Name1-(3-methoxyphenyl)-3-(1,1,3-trioxo-1,2-benzothiazol-6-yl)urea
SMILESCOc1cccc(NC(=O)Nc2ccc3c(c2)S(=O)(=O)NC3=O)c1
InChIInChI=1S/C15H13N3O5S/c1-23-11-4-2-3-9(7-11)16-15(20)17-10-5-6-12-13(8-10)24(21,22)18-14(12)19/h2-8H,1H3,(H,18,19)(H2,16,17,20)
InChIKeyJXKXEIPOFYVGPT-UHFFFAOYSA-N
XLogP1.77
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.35
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxyphenyl)-3-(1,1,3-trioxo-1,2-benzothiazol-6-yl)urea?
The IUPAC name of 1-(3-methoxyphenyl)-3-(1,1,3-trioxo-1,2-benzothiazol-6-yl)urea (CID 70691666) is 1-(3-methoxyphenyl)-3-(1,1,3-trioxo-1,2-benzothiazol-6-yl)urea.
What is the SMILES notation for 1-(3-methoxyphenyl)-3-(1,1,3-trioxo-1,2-benzothiazol-6-yl)urea?
The canonical SMILES for 1-(3-methoxyphenyl)-3-(1,1,3-trioxo-1,2-benzothiazol-6-yl)urea is COc1cccc(NC(=O)Nc2ccc3c(c2)S(=O)(=O)NC3=O)c1.
What is the InChIKey of 1-(3-methoxyphenyl)-3-(1,1,3-trioxo-1,2-benzothiazol-6-yl)urea?
The InChIKey is JXKXEIPOFYVGPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O5S/c1-23-11-4-2-3-9(7-11)16-15(20)17-10-5-6-12-13(8-10)24(21,22)18-14(12)19/h2-8H,1H3,(H,18,19)(H2,16,17,20).
What are the key properties of 1-(3-methoxyphenyl)-3-(1,1,3-trioxo-1,2-benzothiazol-6-yl)urea?
1-(3-methoxyphenyl)-3-(1,1,3-trioxo-1,2-benzothiazol-6-yl)urea has a molecular weight of 347.35 g/mol, XLogP of 1.77, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxyphenyl)-3-(1,1,3-trioxo-1,2-benzothiazol-6-yl)urea is sourced from PubChem (CID 70691666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).