4-[(1,1-dihydroxy-2,3-dihydro-1λ4,4-benzothiazin-4-yl)methyl]benzoic acid

C16H17NO4S — CID 68895235

IUPAC4-[(1,1-dihydroxy-2,3-dihydro-1λ4,4-benzothiazin-4-yl)methyl]benzoic acid
SMILESO=C(O)c1ccc(CN2CCS(O)(O)c3ccccc32)cc1
InChIInChI=1S/C16H17NO4S/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/h1-8,20-21H,9-11H2,(H,18,19)
InChIKeyIFBQLSCXULAKMV-UHFFFAOYSA-N
MW319.38 g/mol
LogP3.51
Rot. Bonds3

About 4-[(1,1-dihydroxy-2,3-dihydro-1λ4,4-benzothiazin-4-yl)methyl]benzoic acid

4-[(1,1-dihydroxy-2,3-dihydro-1λ4,4-benzothiazin-4-yl)methyl]benzoic acid (PubChem CID 68895235) has the molecular formula C16H17NO4S and a molecular weight of 319.38 g/mol. Its IUPAC name is 4-[(1,1-dihydroxy-2,3-dihydro-1λ4,4-benzothiazin-4-yl)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(1,1-dihydroxy-2,3-dihydro-1λ4,4-benzothiazin-4-yl)methyl]benzoic acid
PubChem CID68895235
Molecular FormulaC16H17NO4S
Molecular Weight319.38 g/mol
Exact Mass319.09
IUPAC Name4-[(1,1-dihydroxy-2,3-dihydro-1λ4,4-benzothiazin-4-yl)methyl]benzoic acid
SMILESO=C(O)c1ccc(CN2CCS(O)(O)c3ccccc32)cc1
InChIInChI=1S/C16H17NO4S/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/h1-8,20-21H,9-11H2,(H,18,19)
InChIKeyIFBQLSCXULAKMV-UHFFFAOYSA-N
XLogP3.51
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)methyl]benzoic acid
CID 22148932
4-[(1,1-dihydroxy-2,3-dihydro-1λ4,4-benzothiazin-4-yl)methyl]-N-[2,4-dioxo-7-(piperidine-4-carbonyl)-1,3,7-triazaspiro[4.4]nonan-9-yl]benzamide
CID 68895550
4-(1,2-dihydroimidazo[1,2-a]benzimidazol-4-ylmethyl)benzoic acid;hydrobromide
CID 155555618
1-benzyl-3,4-dihydro-2H-quinoxaline-6-carboxylic acid
CID 117006991
4-[[4-(2-methylphenyl)piperazin-1-yl]methyl]benzoic acid
CID 23964120
4-benzyl-2,3-dihydro-1,4-benzoxazine-7-carboxylic acid
CID 82379365
4-[(4-methyl-2-oxopiperazin-1-yl)methyl]benzoic acid;hydrochloride
CID 142651914
methyl 4-(2,3-dihydroindol-1-ylmethyl)benzoate
CID 6473082
4-[(8-chloro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)methyl]benzoic acid
CID 168861218
1-(1-benzyl-2,3-dihydroindol-5-yl)-2-hydroxyethanone
CID 58460267
4-[(6-chloro-4-methyl-2,3-dihydroindol-1-yl)methyl]benzoic acid
CID 167188994
ethane;4-[(4-methylpiperazin-1-yl)methyl]benzoic acid
CID 143662062

Frequently Asked Questions

What is the IUPAC name of 4-[(1,1-dihydroxy-2,3-dihydro-1λ4,4-benzothiazin-4-yl)methyl]benzoic acid?
The IUPAC name of 4-[(1,1-dihydroxy-2,3-dihydro-1λ4,4-benzothiazin-4-yl)methyl]benzoic acid (CID 68895235) is 4-[(1,1-dihydroxy-2,3-dihydro-1λ4,4-benzothiazin-4-yl)methyl]benzoic acid.
What is the SMILES notation for 4-[(1,1-dihydroxy-2,3-dihydro-1λ4,4-benzothiazin-4-yl)methyl]benzoic acid?
The canonical SMILES for 4-[(1,1-dihydroxy-2,3-dihydro-1λ4,4-benzothiazin-4-yl)methyl]benzoic acid is O=C(O)c1ccc(CN2CCS(O)(O)c3ccccc32)cc1.
What is the InChIKey of 4-[(1,1-dihydroxy-2,3-dihydro-1λ4,4-benzothiazin-4-yl)methyl]benzoic acid?
The InChIKey is IFBQLSCXULAKMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4S/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/h1-8,20-21H,9-11H2,(H,18,19).
What are the key properties of 4-[(1,1-dihydroxy-2,3-dihydro-1λ4,4-benzothiazin-4-yl)methyl]benzoic acid?
4-[(1,1-dihydroxy-2,3-dihydro-1λ4,4-benzothiazin-4-yl)methyl]benzoic acid has a molecular weight of 319.38 g/mol, XLogP of 3.51, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,1-dihydroxy-2,3-dihydro-1λ4,4-benzothiazin-4-yl)methyl]benzoic acid is sourced from PubChem (CID 68895235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).