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

C11H16N4O5S — CID 80517321

IUPAC2-[1,1-dioxo-4-[2-(1,2,4-triazol-1-yl)propanoyl]-1,4-thiazinan-3-yl]acetic acid
SMILESCC(C(=O)N1CCS(=O)(=O)CC1CC(=O)O)n1cncn1
InChIInChI=1S/C11H16N4O5S/c1-8(15-7-12-6-13-15)11(18)14-2-3-21(19,20)5-9(14)4-10(16)17/h6-9H,2-5H2,1H3,(H,16,17)
InChIKeyJENPWYPUBFCMIF-UHFFFAOYSA-N
MW316.34 g/mol
LogP-1.06
Rot. Bonds4

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

2-[1,1-dioxo-4-[2-(1,2,4-triazol-1-yl)propanoyl]-1,4-thiazinan-3-yl]acetic acid (PubChem CID 80517321) has the molecular formula C11H16N4O5S and a molecular weight of 316.34 g/mol. Its IUPAC name is 2-[1,1-dioxo-4-[2-(1,2,4-triazol-1-yl)propanoyl]-1,4-thiazinan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1,1-dioxo-4-[2-(1,2,4-triazol-1-yl)propanoyl]-1,4-thiazinan-3-yl]acetic acid
PubChem CID80517321
Molecular FormulaC11H16N4O5S
Molecular Weight316.34 g/mol
Exact Mass316.08
IUPAC Name2-[1,1-dioxo-4-[2-(1,2,4-triazol-1-yl)propanoyl]-1,4-thiazinan-3-yl]acetic acid
SMILESCC(C(=O)N1CCS(=O)(=O)CC1CC(=O)O)n1cncn1
InChIInChI=1S/C11H16N4O5S/c1-8(15-7-12-6-13-15)11(18)14-2-3-21(19,20)5-9(14)4-10(16)17/h6-9H,2-5H2,1H3,(H,16,17)
InChIKeyJENPWYPUBFCMIF-UHFFFAOYSA-N
XLogP-1.06
TPSA122.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 5-1.06
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)propanoyl]-1,4-thiazinan-3-yl]acetic acid?
The IUPAC name of 2-[1,1-dioxo-4-[2-(1,2,4-triazol-1-yl)propanoyl]-1,4-thiazinan-3-yl]acetic acid (CID 80517321) is 2-[1,1-dioxo-4-[2-(1,2,4-triazol-1-yl)propanoyl]-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)propanoyl]-1,4-thiazinan-3-yl]acetic acid?
The canonical SMILES for 2-[1,1-dioxo-4-[2-(1,2,4-triazol-1-yl)propanoyl]-1,4-thiazinan-3-yl]acetic acid is CC(C(=O)N1CCS(=O)(=O)CC1CC(=O)O)n1cncn1.
What is the InChIKey of 2-[1,1-dioxo-4-[2-(1,2,4-triazol-1-yl)propanoyl]-1,4-thiazinan-3-yl]acetic acid?
The InChIKey is JENPWYPUBFCMIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O5S/c1-8(15-7-12-6-13-15)11(18)14-2-3-21(19,20)5-9(14)4-10(16)17/h6-9H,2-5H2,1H3,(H,16,17).
What are the key properties of 2-[1,1-dioxo-4-[2-(1,2,4-triazol-1-yl)propanoyl]-1,4-thiazinan-3-yl]acetic acid?
2-[1,1-dioxo-4-[2-(1,2,4-triazol-1-yl)propanoyl]-1,4-thiazinan-3-yl]acetic acid has a molecular weight of 316.34 g/mol, XLogP of -1.06, 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)propanoyl]-1,4-thiazinan-3-yl]acetic acid is sourced from PubChem (CID 80517321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).