1-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfonyl]-3,6-dihydro-2H-pyridine-3-carboxylic acid

C12H16N2O4S2 — CID 167962946

IUPAC1-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfonyl]-3,6-dihydro-2H-pyridine-3-carboxylic acid
SMILESCc1ncsc1CCS(=O)(=O)N1CC=CC(C(=O)O)C1
InChIInChI=1S/C12H16N2O4S2/c1-9-11(19-8-13-9)4-6-20(17,18)14-5-2-3-10(7-14)12(15)16/h2-3,8,10H,4-7H2,1H3,(H,15,16)
InChIKeyMCZJKDLCPRMAMI-UHFFFAOYSA-N
MW316.40 g/mol
LogP0.90
Rot. Bonds5

About 1-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfonyl]-3,6-dihydro-2H-pyridine-3-carboxylic acid

1-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfonyl]-3,6-dihydro-2H-pyridine-3-carboxylic acid (PubChem CID 167962946) has the molecular formula C12H16N2O4S2 and a molecular weight of 316.40 g/mol. Its IUPAC name is 1-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfonyl]-3,6-dihydro-2H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfonyl]-3,6-dihydro-2H-pyridine-3-carboxylic acid
PubChem CID167962946
Molecular FormulaC12H16N2O4S2
Molecular Weight316.40 g/mol
Exact Mass316.06
IUPAC Name1-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfonyl]-3,6-dihydro-2H-pyridine-3-carboxylic acid
SMILESCc1ncsc1CCS(=O)(=O)N1CC=CC(C(=O)O)C1
InChIInChI=1S/C12H16N2O4S2/c1-9-11(19-8-13-9)4-6-20(17,18)14-5-2-3-10(7-14)12(15)16/h2-3,8,10H,4-7H2,1H3,(H,15,16)
InChIKeyMCZJKDLCPRMAMI-UHFFFAOYSA-N
XLogP0.90
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfonyl]-3,6-dihydro-2H-pyridine-3-carboxylic acid?
The IUPAC name of 1-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfonyl]-3,6-dihydro-2H-pyridine-3-carboxylic acid (CID 167962946) is 1-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfonyl]-3,6-dihydro-2H-pyridine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfonyl]-3,6-dihydro-2H-pyridine-3-carboxylic acid?
The canonical SMILES for 1-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfonyl]-3,6-dihydro-2H-pyridine-3-carboxylic acid is Cc1ncsc1CCS(=O)(=O)N1CC=CC(C(=O)O)C1.
What is the InChIKey of 1-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfonyl]-3,6-dihydro-2H-pyridine-3-carboxylic acid?
The InChIKey is MCZJKDLCPRMAMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4S2/c1-9-11(19-8-13-9)4-6-20(17,18)14-5-2-3-10(7-14)12(15)16/h2-3,8,10H,4-7H2,1H3,(H,15,16).
What are the key properties of 1-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfonyl]-3,6-dihydro-2H-pyridine-3-carboxylic acid?
1-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfonyl]-3,6-dihydro-2H-pyridine-3-carboxylic acid has a molecular weight of 316.40 g/mol, XLogP of 0.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfonyl]-3,6-dihydro-2H-pyridine-3-carboxylic acid is sourced from PubChem (CID 167962946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).