2-[4-[2-(diethylamino)-2-oxoethyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid

C12H22N2O5S — CID 80519368

IUPAC2-[4-[2-(diethylamino)-2-oxoethyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
SMILESCCN(CC)C(=O)CN1CCS(=O)(=O)CC1CC(=O)O
InChIInChI=1S/C12H22N2O5S/c1-3-13(4-2)11(15)8-14-5-6-20(18,19)9-10(14)7-12(16)17/h10H,3-9H2,1-2H3,(H,16,17)
InChIKeyHNGYQUXSRZRSES-UHFFFAOYSA-N
MW306.38 g/mol
LogP-0.57
Rot. Bonds6

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

2-[4-[2-(diethylamino)-2-oxoethyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid (PubChem CID 80519368) has the molecular formula C12H22N2O5S and a molecular weight of 306.38 g/mol. Its IUPAC name is 2-[4-[2-(diethylamino)-2-oxoethyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-(diethylamino)-2-oxoethyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
PubChem CID80519368
Molecular FormulaC12H22N2O5S
Molecular Weight306.38 g/mol
Exact Mass306.12
IUPAC Name2-[4-[2-(diethylamino)-2-oxoethyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
SMILESCCN(CC)C(=O)CN1CCS(=O)(=O)CC1CC(=O)O
InChIInChI=1S/C12H22N2O5S/c1-3-13(4-2)11(15)8-14-5-6-20(18,19)9-10(14)7-12(16)17/h10H,3-9H2,1-2H3,(H,16,17)
InChIKeyHNGYQUXSRZRSES-UHFFFAOYSA-N
XLogP-0.57
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.38
LogP ≤ 5-0.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(diethylamino)-2-oxoethyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid?
The IUPAC name of 2-[4-[2-(diethylamino)-2-oxoethyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid (CID 80519368) is 2-[4-[2-(diethylamino)-2-oxoethyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid.
What is the SMILES notation for 2-[4-[2-(diethylamino)-2-oxoethyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid?
The canonical SMILES for 2-[4-[2-(diethylamino)-2-oxoethyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid is CCN(CC)C(=O)CN1CCS(=O)(=O)CC1CC(=O)O.
What is the InChIKey of 2-[4-[2-(diethylamino)-2-oxoethyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid?
The InChIKey is HNGYQUXSRZRSES-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O5S/c1-3-13(4-2)11(15)8-14-5-6-20(18,19)9-10(14)7-12(16)17/h10H,3-9H2,1-2H3,(H,16,17).
What are the key properties of 2-[4-[2-(diethylamino)-2-oxoethyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid?
2-[4-[2-(diethylamino)-2-oxoethyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid has a molecular weight of 306.38 g/mol, XLogP of -0.57, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(diethylamino)-2-oxoethyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid is sourced from PubChem (CID 80519368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).