(1R)-1-[(3R)-2-[(4-methoxyphenyl)methyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]ethane-1,2-diol

C17H19NO5S — CID 10641524

IUPAC(1R)-1-[(3R)-2-[(4-methoxyphenyl)methyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]ethane-1,2-diol
SMILESCOc1ccc(CN2[C@@H]([C@@H](O)CO)c3ccccc3S2(=O)=O)cc1
InChIInChI=1S/C17H19NO5S/c1-23-13-8-6-12(7-9-13)10-18-17(15(20)11-19)14-4-2-3-5-16(14)24(18,21)22/h2-9,15,17,19-20H,10-11H2,1H3/t15-,17+/m0/s1
InChIKeyOPTFROQZZZHTIF-DOTOQJQBSA-N
MW349.41 g/mol
LogP1.29
Rot. Bonds5

About (1R)-1-[(3R)-2-[(4-methoxyphenyl)methyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]ethane-1,2-diol

(1R)-1-[(3R)-2-[(4-methoxyphenyl)methyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]ethane-1,2-diol (PubChem CID 10641524) has the molecular formula C17H19NO5S and a molecular weight of 349.41 g/mol. Its IUPAC name is (1R)-1-[(3R)-2-[(4-methoxyphenyl)methyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]ethane-1,2-diol.

Molecular Properties

Compound Name(1R)-1-[(3R)-2-[(4-methoxyphenyl)methyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]ethane-1,2-diol
PubChem CID10641524
Molecular FormulaC17H19NO5S
Molecular Weight349.41 g/mol
Exact Mass349.10
IUPAC Name(1R)-1-[(3R)-2-[(4-methoxyphenyl)methyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]ethane-1,2-diol
SMILESCOc1ccc(CN2[C@@H]([C@@H](O)CO)c3ccccc3S2(=O)=O)cc1
InChIInChI=1S/C17H19NO5S/c1-23-13-8-6-12(7-9-13)10-18-17(15(20)11-19)14-4-2-3-5-16(14)24(18,21)22/h2-9,15,17,19-20H,10-11H2,1H3/t15-,17+/m0/s1
InChIKeyOPTFROQZZZHTIF-DOTOQJQBSA-N
XLogP1.29
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-[(3R)-2-[(4-methoxyphenyl)methyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]ethane-1,2-diol?
The IUPAC name of (1R)-1-[(3R)-2-[(4-methoxyphenyl)methyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]ethane-1,2-diol (CID 10641524) is (1R)-1-[(3R)-2-[(4-methoxyphenyl)methyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]ethane-1,2-diol.
What is the SMILES notation for (1R)-1-[(3R)-2-[(4-methoxyphenyl)methyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]ethane-1,2-diol?
The canonical SMILES for (1R)-1-[(3R)-2-[(4-methoxyphenyl)methyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]ethane-1,2-diol is COc1ccc(CN2[C@@H]([C@@H](O)CO)c3ccccc3S2(=O)=O)cc1.
What is the InChIKey of (1R)-1-[(3R)-2-[(4-methoxyphenyl)methyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]ethane-1,2-diol?
The InChIKey is OPTFROQZZZHTIF-DOTOQJQBSA-N. The full InChI is InChI=1S/C17H19NO5S/c1-23-13-8-6-12(7-9-13)10-18-17(15(20)11-19)14-4-2-3-5-16(14)24(18,21)22/h2-9,15,17,19-20H,10-11H2,1H3/t15-,17+/m0/s1.
What are the key properties of (1R)-1-[(3R)-2-[(4-methoxyphenyl)methyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]ethane-1,2-diol?
(1R)-1-[(3R)-2-[(4-methoxyphenyl)methyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]ethane-1,2-diol has a molecular weight of 349.41 g/mol, XLogP of 1.29, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[(3R)-2-[(4-methoxyphenyl)methyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]ethane-1,2-diol is sourced from PubChem (CID 10641524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).