2-[4-(3-bromopyridine-2-carbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid

C12H13BrN2O5S — CID 107517193

IUPAC2-[4-(3-bromopyridine-2-carbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
SMILESO=C(O)CC1CS(=O)(=O)CCN1C(=O)c1ncccc1Br
InChIInChI=1S/C12H13BrN2O5S/c13-9-2-1-3-14-11(9)12(18)15-4-5-21(19,20)7-8(15)6-10(16)17/h1-3,8H,4-7H2,(H,16,17)
InChIKeySCOBSVADJSSYSM-UHFFFAOYSA-N
MW377.22 g/mol
LogP0.56
Rot. Bonds3

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

2-[4-(3-bromopyridine-2-carbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid (PubChem CID 107517193) has the molecular formula C12H13BrN2O5S and a molecular weight of 377.22 g/mol. Its IUPAC name is 2-[4-(3-bromopyridine-2-carbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(3-bromopyridine-2-carbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
PubChem CID107517193
Molecular FormulaC12H13BrN2O5S
Molecular Weight377.22 g/mol
Exact Mass375.97
IUPAC Name2-[4-(3-bromopyridine-2-carbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
SMILESO=C(O)CC1CS(=O)(=O)CCN1C(=O)c1ncccc1Br
InChIInChI=1S/C12H13BrN2O5S/c13-9-2-1-3-14-11(9)12(18)15-4-5-21(19,20)7-8(15)6-10(16)17/h1-3,8H,4-7H2,(H,16,17)
InChIKeySCOBSVADJSSYSM-UHFFFAOYSA-N
XLogP0.56
TPSA104.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.22
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-bromopyridine-2-carbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid?
The IUPAC name of 2-[4-(3-bromopyridine-2-carbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid (CID 107517193) is 2-[4-(3-bromopyridine-2-carbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid.
What is the SMILES notation for 2-[4-(3-bromopyridine-2-carbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid?
The canonical SMILES for 2-[4-(3-bromopyridine-2-carbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid is O=C(O)CC1CS(=O)(=O)CCN1C(=O)c1ncccc1Br.
What is the InChIKey of 2-[4-(3-bromopyridine-2-carbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid?
The InChIKey is SCOBSVADJSSYSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O5S/c13-9-2-1-3-14-11(9)12(18)15-4-5-21(19,20)7-8(15)6-10(16)17/h1-3,8H,4-7H2,(H,16,17).
What are the key properties of 2-[4-(3-bromopyridine-2-carbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid?
2-[4-(3-bromopyridine-2-carbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid has a molecular weight of 377.22 g/mol, XLogP of 0.56, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-bromopyridine-2-carbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid is sourced from PubChem (CID 107517193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).