(3R,4R)-2-ethyl-3-[(1-methylpyrrol-2-yl)methyl]-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-4-ol

C16H20N2O3S — CID 51690824

IUPAC(3R,4R)-2-ethyl-3-[(1-methylpyrrol-2-yl)methyl]-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-4-ol
SMILESCCN1[C@H](Cc2cccn2C)[C@H](O)c2ccccc2S1(=O)=O
InChIInChI=1S/C16H20N2O3S/c1-3-18-14(11-12-7-6-10-17(12)2)16(19)13-8-4-5-9-15(13)22(18,20)21/h4-10,14,16,19H,3,11H2,1-2H3/t14-,16-/m1/s1
InChIKeyKRHBKZJPBPVJEU-GDBMZVCRSA-N
MW320.41 g/mol
LogP1.69
Rot. Bonds3

About (3R,4R)-2-ethyl-3-[(1-methylpyrrol-2-yl)methyl]-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-4-ol

(3R,4R)-2-ethyl-3-[(1-methylpyrrol-2-yl)methyl]-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-4-ol (PubChem CID 51690824) has the molecular formula C16H20N2O3S and a molecular weight of 320.41 g/mol. Its IUPAC name is (3R,4R)-2-ethyl-3-[(1-methylpyrrol-2-yl)methyl]-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-4-ol.

Molecular Properties

Compound Name(3R,4R)-2-ethyl-3-[(1-methylpyrrol-2-yl)methyl]-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-4-ol
PubChem CID51690824
Molecular FormulaC16H20N2O3S
Molecular Weight320.41 g/mol
Exact Mass320.12
IUPAC Name(3R,4R)-2-ethyl-3-[(1-methylpyrrol-2-yl)methyl]-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-4-ol
SMILESCCN1[C@H](Cc2cccn2C)[C@H](O)c2ccccc2S1(=O)=O
InChIInChI=1S/C16H20N2O3S/c1-3-18-14(11-12-7-6-10-17(12)2)16(19)13-8-4-5-9-15(13)22(18,20)21/h4-10,14,16,19H,3,11H2,1-2H3/t14-,16-/m1/s1
InChIKeyKRHBKZJPBPVJEU-GDBMZVCRSA-N
XLogP1.69
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-2-ethyl-3-[(1-methylpyrrol-2-yl)methyl]-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-4-ol?
The IUPAC name of (3R,4R)-2-ethyl-3-[(1-methylpyrrol-2-yl)methyl]-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-4-ol (CID 51690824) is (3R,4R)-2-ethyl-3-[(1-methylpyrrol-2-yl)methyl]-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-4-ol.
What is the SMILES notation for (3R,4R)-2-ethyl-3-[(1-methylpyrrol-2-yl)methyl]-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-4-ol?
The canonical SMILES for (3R,4R)-2-ethyl-3-[(1-methylpyrrol-2-yl)methyl]-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-4-ol is CCN1[C@H](Cc2cccn2C)[C@H](O)c2ccccc2S1(=O)=O.
What is the InChIKey of (3R,4R)-2-ethyl-3-[(1-methylpyrrol-2-yl)methyl]-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-4-ol?
The InChIKey is KRHBKZJPBPVJEU-GDBMZVCRSA-N. The full InChI is InChI=1S/C16H20N2O3S/c1-3-18-14(11-12-7-6-10-17(12)2)16(19)13-8-4-5-9-15(13)22(18,20)21/h4-10,14,16,19H,3,11H2,1-2H3/t14-,16-/m1/s1.
What are the key properties of (3R,4R)-2-ethyl-3-[(1-methylpyrrol-2-yl)methyl]-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-4-ol?
(3R,4R)-2-ethyl-3-[(1-methylpyrrol-2-yl)methyl]-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-4-ol has a molecular weight of 320.41 g/mol, XLogP of 1.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-2-ethyl-3-[(1-methylpyrrol-2-yl)methyl]-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-4-ol is sourced from PubChem (CID 51690824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).