1-benzyl-2,2-dihydroxy-3,4-dihydro-2λ4,1-benzothiazine-4-carbaldehyde

C16H17NO3S — CID 174548669

IUPAC1-benzyl-2,2-dihydroxy-3,4-dihydro-2λ4,1-benzothiazine-4-carbaldehyde
SMILESO=CC1CS(O)(O)N(Cc2ccccc2)c2ccccc21
InChIInChI=1S/C16H17NO3S/c18-11-14-12-21(19,20)17(10-13-6-2-1-3-7-13)16-9-5-4-8-15(14)16/h1-9,11,14,19-20H,10,12H2
InChIKeyIURJDNCBVQUHGP-UHFFFAOYSA-N
MW303.38 g/mol
LogP3.65
Rot. Bonds3

About 1-benzyl-2,2-dihydroxy-3,4-dihydro-2λ4,1-benzothiazine-4-carbaldehyde

1-benzyl-2,2-dihydroxy-3,4-dihydro-2λ4,1-benzothiazine-4-carbaldehyde (PubChem CID 174548669) has the molecular formula C16H17NO3S and a molecular weight of 303.38 g/mol. Its IUPAC name is 1-benzyl-2,2-dihydroxy-3,4-dihydro-2λ4,1-benzothiazine-4-carbaldehyde.

Molecular Properties

Compound Name1-benzyl-2,2-dihydroxy-3,4-dihydro-2λ4,1-benzothiazine-4-carbaldehyde
PubChem CID174548669
Molecular FormulaC16H17NO3S
Molecular Weight303.38 g/mol
Exact Mass303.09
IUPAC Name1-benzyl-2,2-dihydroxy-3,4-dihydro-2λ4,1-benzothiazine-4-carbaldehyde
SMILESO=CC1CS(O)(O)N(Cc2ccccc2)c2ccccc21
InChIInChI=1S/C16H17NO3S/c18-11-14-12-21(19,20)17(10-13-6-2-1-3-7-13)16-9-5-4-8-15(14)16/h1-9,11,14,19-20H,10,12H2
InChIKeyIURJDNCBVQUHGP-UHFFFAOYSA-N
XLogP3.65
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

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CID 59912246
1-benzyl-3,4-dihydro-2H-quinolin-4-ol
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1,4-dibenzyl-3,4-dihydro-2H-quinoline
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1,1-dioxo-2,3-dihydro-1-benzothiophene-3-carbaldehyde
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1-benzyl-4-oxopiperidine-3-carbaldehyde
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1-benzyl-3-(2-oxobutyl)-3H-indol-2-one
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2-(2-benzyl-3,4-dihydro-1H-isoquinolin-4-yl)-1-phenylethanone
CID 146163387
2-[1-[[4-(hydroxymethyl)phenyl]methyl]-2,3-dihydroindol-3-yl]acetic acid
CID 166178722
2-[(3S,4R)-1-benzyl-4-(2-hydroxyphenyl)pyrrolidin-3-yl]phenol
CID 70345589
methyl 2-(2-benzyl-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl)acetate
CID 95921840
2-benzyl-3-(2-hydroxyethyl)-1,3-dihydroisoindole-1-carbaldehyde
CID 174569973

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2,2-dihydroxy-3,4-dihydro-2λ4,1-benzothiazine-4-carbaldehyde?
The IUPAC name of 1-benzyl-2,2-dihydroxy-3,4-dihydro-2λ4,1-benzothiazine-4-carbaldehyde (CID 174548669) is 1-benzyl-2,2-dihydroxy-3,4-dihydro-2λ4,1-benzothiazine-4-carbaldehyde.
What is the SMILES notation for 1-benzyl-2,2-dihydroxy-3,4-dihydro-2λ4,1-benzothiazine-4-carbaldehyde?
The canonical SMILES for 1-benzyl-2,2-dihydroxy-3,4-dihydro-2λ4,1-benzothiazine-4-carbaldehyde is O=CC1CS(O)(O)N(Cc2ccccc2)c2ccccc21.
What is the InChIKey of 1-benzyl-2,2-dihydroxy-3,4-dihydro-2λ4,1-benzothiazine-4-carbaldehyde?
The InChIKey is IURJDNCBVQUHGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3S/c18-11-14-12-21(19,20)17(10-13-6-2-1-3-7-13)16-9-5-4-8-15(14)16/h1-9,11,14,19-20H,10,12H2.
What are the key properties of 1-benzyl-2,2-dihydroxy-3,4-dihydro-2λ4,1-benzothiazine-4-carbaldehyde?
1-benzyl-2,2-dihydroxy-3,4-dihydro-2λ4,1-benzothiazine-4-carbaldehyde has a molecular weight of 303.38 g/mol, XLogP of 3.65, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2,2-dihydroxy-3,4-dihydro-2λ4,1-benzothiazine-4-carbaldehyde is sourced from PubChem (CID 174548669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).