1-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]sulfonyl]piperidine-3,4-dicarboxylic acid

C16H15ClN2O6S2 — CID 139008696

IUPAC1-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]sulfonyl]piperidine-3,4-dicarboxylic acid
SMILESO=C(O)C1CCN(S(=O)(=O)c2csc(-c3ccc(Cl)cc3)n2)CC1C(=O)O
InChIInChI=1S/C16H15ClN2O6S2/c17-10-3-1-9(2-4-10)14-18-13(8-26-14)27(24,25)19-6-5-11(15(20)21)12(7-19)16(22)23/h1-4,8,11-12H,5-7H2,(H,20,21)(H,22,23)
InChIKeyMCSCPHTVJSRUPL-UHFFFAOYSA-N
MW430.89 g/mol
LogP2.26
Rot. Bonds5

About 1-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]sulfonyl]piperidine-3,4-dicarboxylic acid

1-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]sulfonyl]piperidine-3,4-dicarboxylic acid (PubChem CID 139008696) has the molecular formula C16H15ClN2O6S2 and a molecular weight of 430.89 g/mol. Its IUPAC name is 1-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]sulfonyl]piperidine-3,4-dicarboxylic acid.

Molecular Properties

Compound Name1-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]sulfonyl]piperidine-3,4-dicarboxylic acid
PubChem CID139008696
Molecular FormulaC16H15ClN2O6S2
Molecular Weight430.89 g/mol
Exact Mass430.01
IUPAC Name1-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]sulfonyl]piperidine-3,4-dicarboxylic acid
SMILESO=C(O)C1CCN(S(=O)(=O)c2csc(-c3ccc(Cl)cc3)n2)CC1C(=O)O
InChIInChI=1S/C16H15ClN2O6S2/c17-10-3-1-9(2-4-10)14-18-13(8-26-14)27(24,25)19-6-5-11(15(20)21)12(7-19)16(22)23/h1-4,8,11-12H,5-7H2,(H,20,21)(H,22,23)
InChIKeyMCSCPHTVJSRUPL-UHFFFAOYSA-N
XLogP2.26
TPSA124.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.89
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]sulfonyl]piperidine-3,4-dicarboxylic acid?
The IUPAC name of 1-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]sulfonyl]piperidine-3,4-dicarboxylic acid (CID 139008696) is 1-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]sulfonyl]piperidine-3,4-dicarboxylic acid.
What is the SMILES notation for 1-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]sulfonyl]piperidine-3,4-dicarboxylic acid?
The canonical SMILES for 1-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]sulfonyl]piperidine-3,4-dicarboxylic acid is O=C(O)C1CCN(S(=O)(=O)c2csc(-c3ccc(Cl)cc3)n2)CC1C(=O)O.
What is the InChIKey of 1-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]sulfonyl]piperidine-3,4-dicarboxylic acid?
The InChIKey is MCSCPHTVJSRUPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O6S2/c17-10-3-1-9(2-4-10)14-18-13(8-26-14)27(24,25)19-6-5-11(15(20)21)12(7-19)16(22)23/h1-4,8,11-12H,5-7H2,(H,20,21)(H,22,23).
What are the key properties of 1-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]sulfonyl]piperidine-3,4-dicarboxylic acid?
1-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]sulfonyl]piperidine-3,4-dicarboxylic acid has a molecular weight of 430.89 g/mol, XLogP of 2.26, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]sulfonyl]piperidine-3,4-dicarboxylic acid is sourced from PubChem (CID 139008696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).