4-[(1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)methyl]benzoic acid

C16H15NO4S — CID 22148932

IUPAC4-[(1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)methyl]benzoic acid
SMILESO=C(O)c1ccc(CN2CCS(=O)(=O)c3ccccc32)cc1
InChIInChI=1S/C16H15NO4S/c18-16(19)13-7-5-12(6-8-13)11-17-9-10-22(20,21)15-4-2-1-3-14(15)17/h1-8H,9-11H2,(H,18,19)
InChIKeyKKDPNCHTZUKMDG-UHFFFAOYSA-N
MW317.37 g/mol
LogP2.18
Rot. Bonds3

About 4-[(1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)methyl]benzoic acid

4-[(1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)methyl]benzoic acid (PubChem CID 22148932) has the molecular formula C16H15NO4S and a molecular weight of 317.37 g/mol. Its IUPAC name is 4-[(1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)methyl]benzoic acid
PubChem CID22148932
Molecular FormulaC16H15NO4S
Molecular Weight317.37 g/mol
Exact Mass317.07
IUPAC Name4-[(1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)methyl]benzoic acid
SMILESO=C(O)c1ccc(CN2CCS(=O)(=O)c3ccccc32)cc1
InChIInChI=1S/C16H15NO4S/c18-16(19)13-7-5-12(6-8-13)11-17-9-10-22(20,21)15-4-2-1-3-14(15)17/h1-8H,9-11H2,(H,18,19)
InChIKeyKKDPNCHTZUKMDG-UHFFFAOYSA-N
XLogP2.18
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)methyl]benzoic acid?
The IUPAC name of 4-[(1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)methyl]benzoic acid (CID 22148932) is 4-[(1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)methyl]benzoic acid.
What is the SMILES notation for 4-[(1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)methyl]benzoic acid?
The canonical SMILES for 4-[(1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)methyl]benzoic acid is O=C(O)c1ccc(CN2CCS(=O)(=O)c3ccccc32)cc1.
What is the InChIKey of 4-[(1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)methyl]benzoic acid?
The InChIKey is KKDPNCHTZUKMDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO4S/c18-16(19)13-7-5-12(6-8-13)11-17-9-10-22(20,21)15-4-2-1-3-14(15)17/h1-8H,9-11H2,(H,18,19).
What are the key properties of 4-[(1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)methyl]benzoic acid?
4-[(1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)methyl]benzoic acid has a molecular weight of 317.37 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)methyl]benzoic acid is sourced from PubChem (CID 22148932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).