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

C11H19N5O4S — CID 80516543

IUPAC2-[1,1-dioxo-4-[(1-propyltetrazol-5-yl)methyl]-1,4-thiazinan-3-yl]acetic acid
SMILESCCCn1nnnc1CN1CCS(=O)(=O)CC1CC(=O)O
InChIInChI=1S/C11H19N5O4S/c1-2-3-16-10(12-13-14-16)7-15-4-5-21(19,20)8-9(15)6-11(17)18/h9H,2-8H2,1H3,(H,17,18)
InChIKeyWNPUIGIXGXIFRF-UHFFFAOYSA-N
MW317.37 g/mol
LogP-0.84
Rot. Bonds6

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

2-[1,1-dioxo-4-[(1-propyltetrazol-5-yl)methyl]-1,4-thiazinan-3-yl]acetic acid (PubChem CID 80516543) has the molecular formula C11H19N5O4S and a molecular weight of 317.37 g/mol. Its IUPAC name is 2-[1,1-dioxo-4-[(1-propyltetrazol-5-yl)methyl]-1,4-thiazinan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1,1-dioxo-4-[(1-propyltetrazol-5-yl)methyl]-1,4-thiazinan-3-yl]acetic acid
PubChem CID80516543
Molecular FormulaC11H19N5O4S
Molecular Weight317.37 g/mol
Exact Mass317.12
IUPAC Name2-[1,1-dioxo-4-[(1-propyltetrazol-5-yl)methyl]-1,4-thiazinan-3-yl]acetic acid
SMILESCCCn1nnnc1CN1CCS(=O)(=O)CC1CC(=O)O
InChIInChI=1S/C11H19N5O4S/c1-2-3-16-10(12-13-14-16)7-15-4-5-21(19,20)8-9(15)6-11(17)18/h9H,2-8H2,1H3,(H,17,18)
InChIKeyWNPUIGIXGXIFRF-UHFFFAOYSA-N
XLogP-0.84
TPSA118.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 5-0.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[1,1-dioxo-4-[(1-propyltetrazol-5-yl)methyl]-1,4-thiazinan-3-yl]acetic acid?
The IUPAC name of 2-[1,1-dioxo-4-[(1-propyltetrazol-5-yl)methyl]-1,4-thiazinan-3-yl]acetic acid (CID 80516543) is 2-[1,1-dioxo-4-[(1-propyltetrazol-5-yl)methyl]-1,4-thiazinan-3-yl]acetic acid.
What is the SMILES notation for 2-[1,1-dioxo-4-[(1-propyltetrazol-5-yl)methyl]-1,4-thiazinan-3-yl]acetic acid?
The canonical SMILES for 2-[1,1-dioxo-4-[(1-propyltetrazol-5-yl)methyl]-1,4-thiazinan-3-yl]acetic acid is CCCn1nnnc1CN1CCS(=O)(=O)CC1CC(=O)O.
What is the InChIKey of 2-[1,1-dioxo-4-[(1-propyltetrazol-5-yl)methyl]-1,4-thiazinan-3-yl]acetic acid?
The InChIKey is WNPUIGIXGXIFRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N5O4S/c1-2-3-16-10(12-13-14-16)7-15-4-5-21(19,20)8-9(15)6-11(17)18/h9H,2-8H2,1H3,(H,17,18).
What are the key properties of 2-[1,1-dioxo-4-[(1-propyltetrazol-5-yl)methyl]-1,4-thiazinan-3-yl]acetic acid?
2-[1,1-dioxo-4-[(1-propyltetrazol-5-yl)methyl]-1,4-thiazinan-3-yl]acetic acid has a molecular weight of 317.37 g/mol, XLogP of -0.84, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,1-dioxo-4-[(1-propyltetrazol-5-yl)methyl]-1,4-thiazinan-3-yl]acetic acid is sourced from PubChem (CID 80516543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).