(3S,4R)-3-[(2-hydroxyphenyl)methyl]-2-methyl-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-4-ol

C16H17NO4S — CID 51451560

IUPAC(3S,4R)-3-[(2-hydroxyphenyl)methyl]-2-methyl-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-4-ol
SMILESCN1[C@@H](Cc2ccccc2O)[C@H](O)c2ccccc2S1(=O)=O
InChIInChI=1S/C16H17NO4S/c1-17-13(10-11-6-2-4-8-14(11)18)16(19)12-7-3-5-9-15(12)22(17,20)21/h2-9,13,16,18-19H,10H2,1H3/t13-,16+/m0/s1
InChIKeyJTNFSXJUIOVEDA-XJKSGUPXSA-N
MW319.38 g/mol
LogP1.67
Rot. Bonds2

About (3S,4R)-3-[(2-hydroxyphenyl)methyl]-2-methyl-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-4-ol

(3S,4R)-3-[(2-hydroxyphenyl)methyl]-2-methyl-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-4-ol (PubChem CID 51451560) has the molecular formula C16H17NO4S and a molecular weight of 319.38 g/mol. Its IUPAC name is (3S,4R)-3-[(2-hydroxyphenyl)methyl]-2-methyl-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-4-ol.

Molecular Properties

Compound Name(3S,4R)-3-[(2-hydroxyphenyl)methyl]-2-methyl-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-4-ol
PubChem CID51451560
Molecular FormulaC16H17NO4S
Molecular Weight319.38 g/mol
Exact Mass319.09
IUPAC Name(3S,4R)-3-[(2-hydroxyphenyl)methyl]-2-methyl-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-4-ol
SMILESCN1[C@@H](Cc2ccccc2O)[C@H](O)c2ccccc2S1(=O)=O
InChIInChI=1S/C16H17NO4S/c1-17-13(10-11-6-2-4-8-14(11)18)16(19)12-7-3-5-9-15(12)22(17,20)21/h2-9,13,16,18-19H,10H2,1H3/t13-,16+/m0/s1
InChIKeyJTNFSXJUIOVEDA-XJKSGUPXSA-N
XLogP1.67
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-[(2-hydroxyphenyl)methyl]-2-methyl-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-4-ol?
The IUPAC name of (3S,4R)-3-[(2-hydroxyphenyl)methyl]-2-methyl-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-4-ol (CID 51451560) is (3S,4R)-3-[(2-hydroxyphenyl)methyl]-2-methyl-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-4-ol.
What is the SMILES notation for (3S,4R)-3-[(2-hydroxyphenyl)methyl]-2-methyl-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-4-ol?
The canonical SMILES for (3S,4R)-3-[(2-hydroxyphenyl)methyl]-2-methyl-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-4-ol is CN1[C@@H](Cc2ccccc2O)[C@H](O)c2ccccc2S1(=O)=O.
What is the InChIKey of (3S,4R)-3-[(2-hydroxyphenyl)methyl]-2-methyl-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-4-ol?
The InChIKey is JTNFSXJUIOVEDA-XJKSGUPXSA-N. The full InChI is InChI=1S/C16H17NO4S/c1-17-13(10-11-6-2-4-8-14(11)18)16(19)12-7-3-5-9-15(12)22(17,20)21/h2-9,13,16,18-19H,10H2,1H3/t13-,16+/m0/s1.
What are the key properties of (3S,4R)-3-[(2-hydroxyphenyl)methyl]-2-methyl-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-4-ol?
(3S,4R)-3-[(2-hydroxyphenyl)methyl]-2-methyl-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-4-ol has a molecular weight of 319.38 g/mol, XLogP of 1.67, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-[(2-hydroxyphenyl)methyl]-2-methyl-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-4-ol is sourced from PubChem (CID 51451560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).