2-(3-nitrophenyl)-3-(2-piperidin-1-ylethyl)-1,3-thiazolidin-4-one;hydrochloride

C16H22ClN3O3S — CID 2881113

IUPAC2-(3-nitrophenyl)-3-(2-piperidin-1-ylethyl)-1,3-thiazolidin-4-one;hydrochloride
SMILESCl.O=C1CSC(c2cccc([N+](=O)[O-])c2)N1CCN1CCCCC1
InChIInChI=1S/C16H21N3O3S.ClH/c20-15-12-23-16(13-5-4-6-14(11-13)19(21)22)18(15)10-9-17-7-2-1-3-8-17;/h4-6,11,16H,1-3,7-10,12H2;1H
InChIKeyPTNRYIIWZOXVRK-UHFFFAOYSA-N
MW371.89 g/mol
LogP3.08
Rot. Bonds5

About 2-(3-nitrophenyl)-3-(2-piperidin-1-ylethyl)-1,3-thiazolidin-4-one;hydrochloride

2-(3-nitrophenyl)-3-(2-piperidin-1-ylethyl)-1,3-thiazolidin-4-one;hydrochloride (PubChem CID 2881113) has the molecular formula C16H22ClN3O3S and a molecular weight of 371.89 g/mol. Its IUPAC name is 2-(3-nitrophenyl)-3-(2-piperidin-1-ylethyl)-1,3-thiazolidin-4-one;hydrochloride.

Molecular Properties

Compound Name2-(3-nitrophenyl)-3-(2-piperidin-1-ylethyl)-1,3-thiazolidin-4-one;hydrochloride
PubChem CID2881113
Molecular FormulaC16H22ClN3O3S
Molecular Weight371.89 g/mol
Exact Mass371.11
IUPAC Name2-(3-nitrophenyl)-3-(2-piperidin-1-ylethyl)-1,3-thiazolidin-4-one;hydrochloride
SMILESCl.O=C1CSC(c2cccc([N+](=O)[O-])c2)N1CCN1CCCCC1
InChIInChI=1S/C16H21N3O3S.ClH/c20-15-12-23-16(13-5-4-6-14(11-13)19(21)22)18(15)10-9-17-7-2-1-3-8-17;/h4-6,11,16H,1-3,7-10,12H2;1H
InChIKeyPTNRYIIWZOXVRK-UHFFFAOYSA-N
XLogP3.08
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.89
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-nitrophenyl)-3-(2-piperidin-1-ylethyl)-1,3-thiazolidin-4-one;hydrochloride?
The IUPAC name of 2-(3-nitrophenyl)-3-(2-piperidin-1-ylethyl)-1,3-thiazolidin-4-one;hydrochloride (CID 2881113) is 2-(3-nitrophenyl)-3-(2-piperidin-1-ylethyl)-1,3-thiazolidin-4-one;hydrochloride.
What is the SMILES notation for 2-(3-nitrophenyl)-3-(2-piperidin-1-ylethyl)-1,3-thiazolidin-4-one;hydrochloride?
The canonical SMILES for 2-(3-nitrophenyl)-3-(2-piperidin-1-ylethyl)-1,3-thiazolidin-4-one;hydrochloride is Cl.O=C1CSC(c2cccc([N+](=O)[O-])c2)N1CCN1CCCCC1.
What is the InChIKey of 2-(3-nitrophenyl)-3-(2-piperidin-1-ylethyl)-1,3-thiazolidin-4-one;hydrochloride?
The InChIKey is PTNRYIIWZOXVRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O3S.ClH/c20-15-12-23-16(13-5-4-6-14(11-13)19(21)22)18(15)10-9-17-7-2-1-3-8-17;/h4-6,11,16H,1-3,7-10,12H2;1H.
What are the key properties of 2-(3-nitrophenyl)-3-(2-piperidin-1-ylethyl)-1,3-thiazolidin-4-one;hydrochloride?
2-(3-nitrophenyl)-3-(2-piperidin-1-ylethyl)-1,3-thiazolidin-4-one;hydrochloride has a molecular weight of 371.89 g/mol, XLogP of 3.08, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-nitrophenyl)-3-(2-piperidin-1-ylethyl)-1,3-thiazolidin-4-one;hydrochloride is sourced from PubChem (CID 2881113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).