2-[4-[1-(5-methylfuran-2-yl)ethyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid

C13H19NO5S — CID 80520299

IUPAC2-[4-[1-(5-methylfuran-2-yl)ethyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
SMILESCc1ccc(C(C)N2CCS(=O)(=O)CC2CC(=O)O)o1
InChIInChI=1S/C13H19NO5S/c1-9-3-4-12(19-9)10(2)14-5-6-20(17,18)8-11(14)7-13(15)16/h3-4,10-11H,5-8H2,1-2H3,(H,15,16)
InChIKeyQCHSUOYVZCKIMO-UHFFFAOYSA-N
MW301.36 g/mol
LogP1.22
Rot. Bonds4

About 2-[4-[1-(5-methylfuran-2-yl)ethyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid

2-[4-[1-(5-methylfuran-2-yl)ethyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid (PubChem CID 80520299) has the molecular formula C13H19NO5S and a molecular weight of 301.36 g/mol. Its IUPAC name is 2-[4-[1-(5-methylfuran-2-yl)ethyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[1-(5-methylfuran-2-yl)ethyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
PubChem CID80520299
Molecular FormulaC13H19NO5S
Molecular Weight301.36 g/mol
Exact Mass301.10
IUPAC Name2-[4-[1-(5-methylfuran-2-yl)ethyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
SMILESCc1ccc(C(C)N2CCS(=O)(=O)CC2CC(=O)O)o1
InChIInChI=1S/C13H19NO5S/c1-9-3-4-12(19-9)10(2)14-5-6-20(17,18)8-11(14)7-13(15)16/h3-4,10-11H,5-8H2,1-2H3,(H,15,16)
InChIKeyQCHSUOYVZCKIMO-UHFFFAOYSA-N
XLogP1.22
TPSA87.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.36
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(5-methylfuran-2-yl)ethyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid?
The IUPAC name of 2-[4-[1-(5-methylfuran-2-yl)ethyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid (CID 80520299) is 2-[4-[1-(5-methylfuran-2-yl)ethyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid.
What is the SMILES notation for 2-[4-[1-(5-methylfuran-2-yl)ethyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid?
The canonical SMILES for 2-[4-[1-(5-methylfuran-2-yl)ethyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid is Cc1ccc(C(C)N2CCS(=O)(=O)CC2CC(=O)O)o1.
What is the InChIKey of 2-[4-[1-(5-methylfuran-2-yl)ethyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid?
The InChIKey is QCHSUOYVZCKIMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO5S/c1-9-3-4-12(19-9)10(2)14-5-6-20(17,18)8-11(14)7-13(15)16/h3-4,10-11H,5-8H2,1-2H3,(H,15,16).
What are the key properties of 2-[4-[1-(5-methylfuran-2-yl)ethyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid?
2-[4-[1-(5-methylfuran-2-yl)ethyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid has a molecular weight of 301.36 g/mol, XLogP of 1.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-(5-methylfuran-2-yl)ethyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid is sourced from PubChem (CID 80520299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).