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

C11H14ClN3O5S — CID 80747251

IUPAC2-[4-(5-chloro-2-methoxypyrimidin-4-yl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
SMILESCOc1ncc(Cl)c(N2CCS(=O)(=O)CC2CC(=O)O)n1
InChIInChI=1S/C11H14ClN3O5S/c1-20-11-13-5-8(12)10(14-11)15-2-3-21(18,19)6-7(15)4-9(16)17/h5,7H,2-4,6H2,1H3,(H,16,17)
InChIKeyDRGQMFHUQKMPKW-UHFFFAOYSA-N
MW335.77 g/mol
LogP0.22
Rot. Bonds4

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

2-[4-(5-chloro-2-methoxypyrimidin-4-yl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid (PubChem CID 80747251) has the molecular formula C11H14ClN3O5S and a molecular weight of 335.77 g/mol. Its IUPAC name is 2-[4-(5-chloro-2-methoxypyrimidin-4-yl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(5-chloro-2-methoxypyrimidin-4-yl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
PubChem CID80747251
Molecular FormulaC11H14ClN3O5S
Molecular Weight335.77 g/mol
Exact Mass335.03
IUPAC Name2-[4-(5-chloro-2-methoxypyrimidin-4-yl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
SMILESCOc1ncc(Cl)c(N2CCS(=O)(=O)CC2CC(=O)O)n1
InChIInChI=1S/C11H14ClN3O5S/c1-20-11-13-5-8(12)10(14-11)15-2-3-21(18,19)6-7(15)4-9(16)17/h5,7H,2-4,6H2,1H3,(H,16,17)
InChIKeyDRGQMFHUQKMPKW-UHFFFAOYSA-N
XLogP0.22
TPSA109.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.77
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-chloro-2-methoxypyrimidin-4-yl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid?
The IUPAC name of 2-[4-(5-chloro-2-methoxypyrimidin-4-yl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid (CID 80747251) is 2-[4-(5-chloro-2-methoxypyrimidin-4-yl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid.
What is the SMILES notation for 2-[4-(5-chloro-2-methoxypyrimidin-4-yl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid?
The canonical SMILES for 2-[4-(5-chloro-2-methoxypyrimidin-4-yl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid is COc1ncc(Cl)c(N2CCS(=O)(=O)CC2CC(=O)O)n1.
What is the InChIKey of 2-[4-(5-chloro-2-methoxypyrimidin-4-yl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid?
The InChIKey is DRGQMFHUQKMPKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClN3O5S/c1-20-11-13-5-8(12)10(14-11)15-2-3-21(18,19)6-7(15)4-9(16)17/h5,7H,2-4,6H2,1H3,(H,16,17).
What are the key properties of 2-[4-(5-chloro-2-methoxypyrimidin-4-yl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid?
2-[4-(5-chloro-2-methoxypyrimidin-4-yl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid has a molecular weight of 335.77 g/mol, XLogP of 0.22, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-chloro-2-methoxypyrimidin-4-yl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid is sourced from PubChem (CID 80747251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).