3-(4-methoxyphenyl)-2-(4-methylsulfonylphenyl)-2H-1,3-benzothiazin-4-one

C22H19NO4S2 — CID 45267271

IUPAC3-(4-methoxyphenyl)-2-(4-methylsulfonylphenyl)-2H-1,3-benzothiazin-4-one
SMILESCOc1ccc(N2C(=O)c3ccccc3SC2c2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C22H19NO4S2/c1-27-17-11-9-16(10-12-17)23-21(24)19-5-3-4-6-20(19)28-22(23)15-7-13-18(14-8-15)29(2,25)26/h3-14,22H,1-2H3
InChIKeyUOAHFKDLHQRAHA-UHFFFAOYSA-N
MW425.53 g/mol
LogP4.55
Rot. Bonds4

About 3-(4-methoxyphenyl)-2-(4-methylsulfonylphenyl)-2H-1,3-benzothiazin-4-one

3-(4-methoxyphenyl)-2-(4-methylsulfonylphenyl)-2H-1,3-benzothiazin-4-one (PubChem CID 45267271) has the molecular formula C22H19NO4S2 and a molecular weight of 425.53 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-2-(4-methylsulfonylphenyl)-2H-1,3-benzothiazin-4-one.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-2-(4-methylsulfonylphenyl)-2H-1,3-benzothiazin-4-one
PubChem CID45267271
Molecular FormulaC22H19NO4S2
Molecular Weight425.53 g/mol
Exact Mass425.08
IUPAC Name3-(4-methoxyphenyl)-2-(4-methylsulfonylphenyl)-2H-1,3-benzothiazin-4-one
SMILESCOc1ccc(N2C(=O)c3ccccc3SC2c2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C22H19NO4S2/c1-27-17-11-9-16(10-12-17)23-21(24)19-5-3-4-6-20(19)28-22(23)15-7-13-18(14-8-15)29(2,25)26/h3-14,22H,1-2H3
InChIKeyUOAHFKDLHQRAHA-UHFFFAOYSA-N
XLogP4.55
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-2-(4-methylsulfonylphenyl)-2H-1,3-benzothiazin-4-one?
The IUPAC name of 3-(4-methoxyphenyl)-2-(4-methylsulfonylphenyl)-2H-1,3-benzothiazin-4-one (CID 45267271) is 3-(4-methoxyphenyl)-2-(4-methylsulfonylphenyl)-2H-1,3-benzothiazin-4-one.
What is the SMILES notation for 3-(4-methoxyphenyl)-2-(4-methylsulfonylphenyl)-2H-1,3-benzothiazin-4-one?
The canonical SMILES for 3-(4-methoxyphenyl)-2-(4-methylsulfonylphenyl)-2H-1,3-benzothiazin-4-one is COc1ccc(N2C(=O)c3ccccc3SC2c2ccc(S(C)(=O)=O)cc2)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-2-(4-methylsulfonylphenyl)-2H-1,3-benzothiazin-4-one?
The InChIKey is UOAHFKDLHQRAHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO4S2/c1-27-17-11-9-16(10-12-17)23-21(24)19-5-3-4-6-20(19)28-22(23)15-7-13-18(14-8-15)29(2,25)26/h3-14,22H,1-2H3.
What are the key properties of 3-(4-methoxyphenyl)-2-(4-methylsulfonylphenyl)-2H-1,3-benzothiazin-4-one?
3-(4-methoxyphenyl)-2-(4-methylsulfonylphenyl)-2H-1,3-benzothiazin-4-one has a molecular weight of 425.53 g/mol, XLogP of 4.55, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-2-(4-methylsulfonylphenyl)-2H-1,3-benzothiazin-4-one is sourced from PubChem (CID 45267271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).