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

C10H12FN3O4S — CID 104605984

IUPAC2-[4-(5-fluoropyrimidin-2-yl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
SMILESO=C(O)CC1CS(=O)(=O)CCN1c1ncc(F)cn1
InChIInChI=1S/C10H12FN3O4S/c11-7-4-12-10(13-5-7)14-1-2-19(17,18)6-8(14)3-9(15)16/h4-5,8H,1-3,6H2,(H,15,16)
InChIKeyXXZFHIPGORQQJE-UHFFFAOYSA-N
MW289.29 g/mol
LogP-0.31
Rot. Bonds3

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

2-[4-(5-fluoropyrimidin-2-yl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid (PubChem CID 104605984) has the molecular formula C10H12FN3O4S and a molecular weight of 289.29 g/mol. Its IUPAC name is 2-[4-(5-fluoropyrimidin-2-yl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(5-fluoropyrimidin-2-yl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
PubChem CID104605984
Molecular FormulaC10H12FN3O4S
Molecular Weight289.29 g/mol
Exact Mass289.05
IUPAC Name2-[4-(5-fluoropyrimidin-2-yl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
SMILESO=C(O)CC1CS(=O)(=O)CCN1c1ncc(F)cn1
InChIInChI=1S/C10H12FN3O4S/c11-7-4-12-10(13-5-7)14-1-2-19(17,18)6-8(14)3-9(15)16/h4-5,8H,1-3,6H2,(H,15,16)
InChIKeyXXZFHIPGORQQJE-UHFFFAOYSA-N
XLogP-0.31
TPSA100.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 5-0.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-(4-methoxypyrimidin-2-yl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 80518663
2-[4-(6-nitro-3-pyridinyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 80514936
2-[4-(5-chloro-2-methoxypyrimidin-4-yl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 80747251
2-[4-(4-fluorobenzoyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 80517167
2-[1,1-dioxo-4-(6-propan-2-ylpyrimidin-4-yl)-1,4-thiazinan-3-yl]acetic acid
CID 80515256
2-[4-(1-methyl-4-nitropyrazol-3-yl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 103079385
2-[4-(6-ethyl-2-methylpyrimidin-4-yl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 80516881
2-[4-(2-hydroxycyclohexyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 80519404
2-[4-[(2,4-difluorophenyl)methyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 80516293
2-[1,1-dioxo-4-(pyridazine-4-carbonyl)-1,4-thiazinan-3-yl]acetic acid
CID 104669846
2-[4-(6-fluoropyridine-2-carbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 115496507
(E)-3-[2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-5-yl]prop-2-enoic acid
CID 102884957

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-fluoropyrimidin-2-yl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid?
The IUPAC name of 2-[4-(5-fluoropyrimidin-2-yl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid (CID 104605984) is 2-[4-(5-fluoropyrimidin-2-yl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid.
What is the SMILES notation for 2-[4-(5-fluoropyrimidin-2-yl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid?
The canonical SMILES for 2-[4-(5-fluoropyrimidin-2-yl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid is O=C(O)CC1CS(=O)(=O)CCN1c1ncc(F)cn1.
What is the InChIKey of 2-[4-(5-fluoropyrimidin-2-yl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid?
The InChIKey is XXZFHIPGORQQJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12FN3O4S/c11-7-4-12-10(13-5-7)14-1-2-19(17,18)6-8(14)3-9(15)16/h4-5,8H,1-3,6H2,(H,15,16).
What are the key properties of 2-[4-(5-fluoropyrimidin-2-yl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid?
2-[4-(5-fluoropyrimidin-2-yl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid has a molecular weight of 289.29 g/mol, XLogP of -0.31, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-fluoropyrimidin-2-yl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid is sourced from PubChem (CID 104605984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).