3-(2-chloropyridine-3-carbonyl)-1,3-thiazinane-4-carboxylic acid

C11H11ClN2O3S — CID 21255193

IUPAC3-(2-chloropyridine-3-carbonyl)-1,3-thiazinane-4-carboxylic acid
SMILESO=C(O)C1CCSCN1C(=O)c1cccnc1Cl
InChIInChI=1S/C11H11ClN2O3S/c12-9-7(2-1-4-13-9)10(15)14-6-18-5-3-8(14)11(16)17/h1-2,4,8H,3,5-6H2,(H,16,17)
InChIKeyROEPMANLIVNXGE-UHFFFAOYSA-N
MW286.74 g/mol
LogP1.72
Rot. Bonds2

About 3-(2-chloropyridine-3-carbonyl)-1,3-thiazinane-4-carboxylic acid

3-(2-chloropyridine-3-carbonyl)-1,3-thiazinane-4-carboxylic acid (PubChem CID 21255193) has the molecular formula C11H11ClN2O3S and a molecular weight of 286.74 g/mol. Its IUPAC name is 3-(2-chloropyridine-3-carbonyl)-1,3-thiazinane-4-carboxylic acid.

Molecular Properties

Compound Name3-(2-chloropyridine-3-carbonyl)-1,3-thiazinane-4-carboxylic acid
PubChem CID21255193
Molecular FormulaC11H11ClN2O3S
Molecular Weight286.74 g/mol
Exact Mass286.02
IUPAC Name3-(2-chloropyridine-3-carbonyl)-1,3-thiazinane-4-carboxylic acid
SMILESO=C(O)C1CCSCN1C(=O)c1cccnc1Cl
InChIInChI=1S/C11H11ClN2O3S/c12-9-7(2-1-4-13-9)10(15)14-6-18-5-3-8(14)11(16)17/h1-2,4,8H,3,5-6H2,(H,16,17)
InChIKeyROEPMANLIVNXGE-UHFFFAOYSA-N
XLogP1.72
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.74
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-(2-chloropyridine-3-carbonyl)piperidine-2-carboxylic acid
CID 97169127
(2-chloro-3-pyridinyl)-(1,3-thiazolidin-3-yl)methanone
CID 150421157
1-(2-chloropyridine-3-carbonyl)piperidine-2-carboxamide
CID 60715718
2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(2-chloro-3-pyridinyl)methanone
CID 78958423
4-(2-bromopyridine-3-carbonyl)thiomorpholine-3-carboxylic acid
CID 114037179
(2R)-1-(2-chloropyridine-3-carbonyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 86331737
(2-chloro-3-pyridinyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone
CID 106668646
1-(2-chloropyridine-3-carbonyl)-N-methylpiperidine-2-carboxamide
CID 61052177
(2-chloro-3-pyridinyl)-(3-methylpyrrolidin-1-yl)methanone
CID 61226414
2-[1-(2-chloropyridine-3-carbonyl)piperidin-4-yl]acetic acid
CID 113227915
(2-chloro-3-pyridinyl)-(2-methylthiomorpholin-4-yl)methanone
CID 115611734
3-(quinoline-6-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 62848994

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloropyridine-3-carbonyl)-1,3-thiazinane-4-carboxylic acid?
The IUPAC name of 3-(2-chloropyridine-3-carbonyl)-1,3-thiazinane-4-carboxylic acid (CID 21255193) is 3-(2-chloropyridine-3-carbonyl)-1,3-thiazinane-4-carboxylic acid.
What is the SMILES notation for 3-(2-chloropyridine-3-carbonyl)-1,3-thiazinane-4-carboxylic acid?
The canonical SMILES for 3-(2-chloropyridine-3-carbonyl)-1,3-thiazinane-4-carboxylic acid is O=C(O)C1CCSCN1C(=O)c1cccnc1Cl.
What is the InChIKey of 3-(2-chloropyridine-3-carbonyl)-1,3-thiazinane-4-carboxylic acid?
The InChIKey is ROEPMANLIVNXGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2O3S/c12-9-7(2-1-4-13-9)10(15)14-6-18-5-3-8(14)11(16)17/h1-2,4,8H,3,5-6H2,(H,16,17).
What are the key properties of 3-(2-chloropyridine-3-carbonyl)-1,3-thiazinane-4-carboxylic acid?
3-(2-chloropyridine-3-carbonyl)-1,3-thiazinane-4-carboxylic acid has a molecular weight of 286.74 g/mol, XLogP of 1.72, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloropyridine-3-carbonyl)-1,3-thiazinane-4-carboxylic acid is sourced from PubChem (CID 21255193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).