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

C17H18ClNO4S — CID 51690815

IUPAC(3S,4R)-3-[(4-chlorophenyl)methyl]-2-(2-hydroxyethyl)-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-4-ol
SMILESO=S1(=O)c2ccccc2[C@@H](O)[C@H](Cc2ccc(Cl)cc2)N1CCO
InChIInChI=1S/C17H18ClNO4S/c18-13-7-5-12(6-8-13)11-15-17(21)14-3-1-2-4-16(14)24(22,23)19(15)9-10-20/h1-8,15,17,20-21H,9-11H2/t15-,17+/m0/s1
InChIKeyASYXQBYECQUGTH-DOTOQJQBSA-N
MW367.85 g/mol
LogP1.98
Rot. Bonds4

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

(3S,4R)-3-[(4-chlorophenyl)methyl]-2-(2-hydroxyethyl)-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-4-ol (PubChem CID 51690815) has the molecular formula C17H18ClNO4S and a molecular weight of 367.85 g/mol. Its IUPAC name is (3S,4R)-3-[(4-chlorophenyl)methyl]-2-(2-hydroxyethyl)-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-4-ol.

Molecular Properties

Compound Name(3S,4R)-3-[(4-chlorophenyl)methyl]-2-(2-hydroxyethyl)-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-4-ol
PubChem CID51690815
Molecular FormulaC17H18ClNO4S
Molecular Weight367.85 g/mol
Exact Mass367.06
IUPAC Name(3S,4R)-3-[(4-chlorophenyl)methyl]-2-(2-hydroxyethyl)-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-4-ol
SMILESO=S1(=O)c2ccccc2[C@@H](O)[C@H](Cc2ccc(Cl)cc2)N1CCO
InChIInChI=1S/C17H18ClNO4S/c18-13-7-5-12(6-8-13)11-15-17(21)14-3-1-2-4-16(14)24(22,23)19(15)9-10-20/h1-8,15,17,20-21H,9-11H2/t15-,17+/m0/s1
InChIKeyASYXQBYECQUGTH-DOTOQJQBSA-N
XLogP1.98
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.85
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-[(4-chlorophenyl)methyl]-2-(2-hydroxyethyl)-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-4-ol?
The IUPAC name of (3S,4R)-3-[(4-chlorophenyl)methyl]-2-(2-hydroxyethyl)-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-4-ol (CID 51690815) is (3S,4R)-3-[(4-chlorophenyl)methyl]-2-(2-hydroxyethyl)-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-4-ol.
What is the SMILES notation for (3S,4R)-3-[(4-chlorophenyl)methyl]-2-(2-hydroxyethyl)-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-4-ol?
The canonical SMILES for (3S,4R)-3-[(4-chlorophenyl)methyl]-2-(2-hydroxyethyl)-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-4-ol is O=S1(=O)c2ccccc2[C@@H](O)[C@H](Cc2ccc(Cl)cc2)N1CCO.
What is the InChIKey of (3S,4R)-3-[(4-chlorophenyl)methyl]-2-(2-hydroxyethyl)-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-4-ol?
The InChIKey is ASYXQBYECQUGTH-DOTOQJQBSA-N. The full InChI is InChI=1S/C17H18ClNO4S/c18-13-7-5-12(6-8-13)11-15-17(21)14-3-1-2-4-16(14)24(22,23)19(15)9-10-20/h1-8,15,17,20-21H,9-11H2/t15-,17+/m0/s1.
What are the key properties of (3S,4R)-3-[(4-chlorophenyl)methyl]-2-(2-hydroxyethyl)-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-4-ol?
(3S,4R)-3-[(4-chlorophenyl)methyl]-2-(2-hydroxyethyl)-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-4-ol has a molecular weight of 367.85 g/mol, XLogP of 1.98, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-[(4-chlorophenyl)methyl]-2-(2-hydroxyethyl)-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-4-ol is sourced from PubChem (CID 51690815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).