2-[1,1-dioxo-4-[2-(1,2,4-triazol-1-yl)acetyl]-1,4-thiazinan-3-yl]acetic acid

C10H14N4O5S — CID 80518560

IUPAC2-[1,1-dioxo-4-[2-(1,2,4-triazol-1-yl)acetyl]-1,4-thiazinan-3-yl]acetic acid
SMILESO=C(O)CC1CS(=O)(=O)CCN1C(=O)Cn1cncn1
InChIInChI=1S/C10H14N4O5S/c15-9(4-13-7-11-6-12-13)14-1-2-20(18,19)5-8(14)3-10(16)17/h6-8H,1-5H2,(H,16,17)
InChIKeyXZPXUUUQGBYGRU-UHFFFAOYSA-N
MW302.31 g/mol
LogP-1.62
Rot. Bonds4

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

2-[1,1-dioxo-4-[2-(1,2,4-triazol-1-yl)acetyl]-1,4-thiazinan-3-yl]acetic acid (PubChem CID 80518560) has the molecular formula C10H14N4O5S and a molecular weight of 302.31 g/mol. Its IUPAC name is 2-[1,1-dioxo-4-[2-(1,2,4-triazol-1-yl)acetyl]-1,4-thiazinan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1,1-dioxo-4-[2-(1,2,4-triazol-1-yl)acetyl]-1,4-thiazinan-3-yl]acetic acid
PubChem CID80518560
Molecular FormulaC10H14N4O5S
Molecular Weight302.31 g/mol
Exact Mass302.07
IUPAC Name2-[1,1-dioxo-4-[2-(1,2,4-triazol-1-yl)acetyl]-1,4-thiazinan-3-yl]acetic acid
SMILESO=C(O)CC1CS(=O)(=O)CCN1C(=O)Cn1cncn1
InChIInChI=1S/C10H14N4O5S/c15-9(4-13-7-11-6-12-13)14-1-2-20(18,19)5-8(14)3-10(16)17/h6-8H,1-5H2,(H,16,17)
InChIKeyXZPXUUUQGBYGRU-UHFFFAOYSA-N
XLogP-1.62
TPSA122.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.31
LogP ≤ 5-1.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[1,1-dioxo-4-[2-(1,2,4-triazol-1-yl)acetyl]-1,4-thiazinan-3-yl]acetic acid?
The IUPAC name of 2-[1,1-dioxo-4-[2-(1,2,4-triazol-1-yl)acetyl]-1,4-thiazinan-3-yl]acetic acid (CID 80518560) is 2-[1,1-dioxo-4-[2-(1,2,4-triazol-1-yl)acetyl]-1,4-thiazinan-3-yl]acetic acid.
What is the SMILES notation for 2-[1,1-dioxo-4-[2-(1,2,4-triazol-1-yl)acetyl]-1,4-thiazinan-3-yl]acetic acid?
The canonical SMILES for 2-[1,1-dioxo-4-[2-(1,2,4-triazol-1-yl)acetyl]-1,4-thiazinan-3-yl]acetic acid is O=C(O)CC1CS(=O)(=O)CCN1C(=O)Cn1cncn1.
What is the InChIKey of 2-[1,1-dioxo-4-[2-(1,2,4-triazol-1-yl)acetyl]-1,4-thiazinan-3-yl]acetic acid?
The InChIKey is XZPXUUUQGBYGRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4O5S/c15-9(4-13-7-11-6-12-13)14-1-2-20(18,19)5-8(14)3-10(16)17/h6-8H,1-5H2,(H,16,17).
What are the key properties of 2-[1,1-dioxo-4-[2-(1,2,4-triazol-1-yl)acetyl]-1,4-thiazinan-3-yl]acetic acid?
2-[1,1-dioxo-4-[2-(1,2,4-triazol-1-yl)acetyl]-1,4-thiazinan-3-yl]acetic acid has a molecular weight of 302.31 g/mol, XLogP of -1.62, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,1-dioxo-4-[2-(1,2,4-triazol-1-yl)acetyl]-1,4-thiazinan-3-yl]acetic acid is sourced from PubChem (CID 80518560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).