(3S)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxylic acid

C8H8N2O3S — CID 95367417

IUPAC(3S)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxylic acid
SMILESO=C(O)[C@H]1CSc2nccc(=O)n2C1
InChIInChI=1S/C8H8N2O3S/c11-6-1-2-9-8-10(6)3-5(4-14-8)7(12)13/h1-2,5H,3-4H2,(H,12,13)/t5-/m1/s1
InChIKeyUGHNHEDITVWZFP-RXMQYKEDSA-N
MW212.23 g/mol
LogP0.05
Rot. Bonds1

About (3S)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxylic acid

(3S)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxylic acid (PubChem CID 95367417) has the molecular formula C8H8N2O3S and a molecular weight of 212.23 g/mol. Its IUPAC name is (3S)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxylic acid
PubChem CID95367417
Molecular FormulaC8H8N2O3S
Molecular Weight212.23 g/mol
Exact Mass212.03
IUPAC Name(3S)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxylic acid
SMILESO=C(O)[C@H]1CSc2nccc(=O)n2C1
InChIInChI=1S/C8H8N2O3S/c11-6-1-2-9-8-10(6)3-5(4-14-8)7(12)13/h1-2,5H,3-4H2,(H,12,13)/t5-/m1/s1
InChIKeyUGHNHEDITVWZFP-RXMQYKEDSA-N
XLogP0.05
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.23
LogP ≤ 50.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxylic acid?
The IUPAC name of (3S)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxylic acid (CID 95367417) is (3S)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxylic acid.
What is the SMILES notation for (3S)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxylic acid?
The canonical SMILES for (3S)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxylic acid is O=C(O)[C@H]1CSc2nccc(=O)n2C1.
What is the InChIKey of (3S)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxylic acid?
The InChIKey is UGHNHEDITVWZFP-RXMQYKEDSA-N. The full InChI is InChI=1S/C8H8N2O3S/c11-6-1-2-9-8-10(6)3-5(4-14-8)7(12)13/h1-2,5H,3-4H2,(H,12,13)/t5-/m1/s1.
What are the key properties of (3S)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxylic acid?
(3S)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxylic acid has a molecular weight of 212.23 g/mol, XLogP of 0.05, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxylic acid is sourced from PubChem (CID 95367417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).