4-hydroxy-N-[4-(4-methylphenyl)phenyl]-1,1-dioxo-2H-1λ6,2-benzothiazine-3-carboxamide

C22H18N2O4S — CID 54728428

IUPAC4-hydroxy-N-[4-(4-methylphenyl)phenyl]-1,1-dioxo-2H-1λ6,2-benzothiazine-3-carboxamide
SMILESCc1ccc(-c2ccc(NC(=O)C3=C(O)c4ccccc4S(=O)(=O)N3)cc2)cc1
InChIInChI=1S/C22H18N2O4S/c1-14-6-8-15(9-7-14)16-10-12-17(13-11-16)23-22(26)20-21(25)18-4-2-3-5-19(18)29(27,28)24-20/h2-13,24-25H,1H3,(H,23,26)
InChIKeyLDSMDBADLINLQL-UHFFFAOYSA-N
MW406.46 g/mol
LogP3.82
Rot. Bonds3

About 4-hydroxy-N-[4-(4-methylphenyl)phenyl]-1,1-dioxo-2H-1λ6,2-benzothiazine-3-carboxamide

4-hydroxy-N-[4-(4-methylphenyl)phenyl]-1,1-dioxo-2H-1λ6,2-benzothiazine-3-carboxamide (PubChem CID 54728428) has the molecular formula C22H18N2O4S and a molecular weight of 406.46 g/mol. Its IUPAC name is 4-hydroxy-N-[4-(4-methylphenyl)phenyl]-1,1-dioxo-2H-1λ6,2-benzothiazine-3-carboxamide.

Molecular Properties

Compound Name4-hydroxy-N-[4-(4-methylphenyl)phenyl]-1,1-dioxo-2H-1λ6,2-benzothiazine-3-carboxamide
PubChem CID54728428
Molecular FormulaC22H18N2O4S
Molecular Weight406.46 g/mol
Exact Mass406.10
IUPAC Name4-hydroxy-N-[4-(4-methylphenyl)phenyl]-1,1-dioxo-2H-1λ6,2-benzothiazine-3-carboxamide
SMILESCc1ccc(-c2ccc(NC(=O)C3=C(O)c4ccccc4S(=O)(=O)N3)cc2)cc1
InChIInChI=1S/C22H18N2O4S/c1-14-6-8-15(9-7-14)16-10-12-17(13-11-16)23-22(26)20-21(25)18-4-2-3-5-19(18)29(27,28)24-20/h2-13,24-25H,1H3,(H,23,26)
InChIKeyLDSMDBADLINLQL-UHFFFAOYSA-N
XLogP3.82
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-N-[4-(4-methylphenyl)phenyl]-1,1-dioxo-2H-1λ6,2-benzothiazine-3-carboxamide?
The IUPAC name of 4-hydroxy-N-[4-(4-methylphenyl)phenyl]-1,1-dioxo-2H-1λ6,2-benzothiazine-3-carboxamide (CID 54728428) is 4-hydroxy-N-[4-(4-methylphenyl)phenyl]-1,1-dioxo-2H-1λ6,2-benzothiazine-3-carboxamide.
What is the SMILES notation for 4-hydroxy-N-[4-(4-methylphenyl)phenyl]-1,1-dioxo-2H-1λ6,2-benzothiazine-3-carboxamide?
The canonical SMILES for 4-hydroxy-N-[4-(4-methylphenyl)phenyl]-1,1-dioxo-2H-1λ6,2-benzothiazine-3-carboxamide is Cc1ccc(-c2ccc(NC(=O)C3=C(O)c4ccccc4S(=O)(=O)N3)cc2)cc1.
What is the InChIKey of 4-hydroxy-N-[4-(4-methylphenyl)phenyl]-1,1-dioxo-2H-1λ6,2-benzothiazine-3-carboxamide?
The InChIKey is LDSMDBADLINLQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O4S/c1-14-6-8-15(9-7-14)16-10-12-17(13-11-16)23-22(26)20-21(25)18-4-2-3-5-19(18)29(27,28)24-20/h2-13,24-25H,1H3,(H,23,26).
What are the key properties of 4-hydroxy-N-[4-(4-methylphenyl)phenyl]-1,1-dioxo-2H-1λ6,2-benzothiazine-3-carboxamide?
4-hydroxy-N-[4-(4-methylphenyl)phenyl]-1,1-dioxo-2H-1λ6,2-benzothiazine-3-carboxamide has a molecular weight of 406.46 g/mol, XLogP of 3.82, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-N-[4-(4-methylphenyl)phenyl]-1,1-dioxo-2H-1λ6,2-benzothiazine-3-carboxamide is sourced from PubChem (CID 54728428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).