(2R)-2-(3-nitrophenyl)-3-(2-piperidin-1-ium-1-ylethyl)-1,3-thiazolidin-4-one

C16H22N3O3S+ — CID 6937476

IUPAC(2R)-2-(3-nitrophenyl)-3-(2-piperidin-1-ium-1-ylethyl)-1,3-thiazolidin-4-one
SMILESO=C1CS[C@H](c2cccc([N+](=O)[O-])c2)N1CC[NH+]1CCCCC1
InChIInChI=1S/C16H21N3O3S/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/p+1/t16-/m1/s1
InChIKeyPTTQZFIDRHTRRS-MRXNPFEDSA-O
MW336.44 g/mol
LogP1.24
Rot. Bonds5

About (2R)-2-(3-nitrophenyl)-3-(2-piperidin-1-ium-1-ylethyl)-1,3-thiazolidin-4-one

(2R)-2-(3-nitrophenyl)-3-(2-piperidin-1-ium-1-ylethyl)-1,3-thiazolidin-4-one (PubChem CID 6937476) has the molecular formula C16H22N3O3S+ and a molecular weight of 336.44 g/mol. Its IUPAC name is (2R)-2-(3-nitrophenyl)-3-(2-piperidin-1-ium-1-ylethyl)-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2R)-2-(3-nitrophenyl)-3-(2-piperidin-1-ium-1-ylethyl)-1,3-thiazolidin-4-one
PubChem CID6937476
Molecular FormulaC16H22N3O3S+
Molecular Weight336.44 g/mol
Exact Mass336.14
IUPAC Name(2R)-2-(3-nitrophenyl)-3-(2-piperidin-1-ium-1-ylethyl)-1,3-thiazolidin-4-one
SMILESO=C1CS[C@H](c2cccc([N+](=O)[O-])c2)N1CC[NH+]1CCCCC1
InChIInChI=1S/C16H21N3O3S/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/p+1/t16-/m1/s1
InChIKeyPTTQZFIDRHTRRS-MRXNPFEDSA-O
XLogP1.24
TPSA67.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Related Compounds

(2S)-3-[3-(4-methylpiperazine-1,4-diium-1-yl)propyl]-2-(3-nitrophenyl)-1,3-thiazolidin-4-one
CID 6968997
3-(2-morpholin-4-ylethyl)-2-(3-nitrophenyl)-1,3-thiazolidin-4-one
CID 127049590
(2S)-2-(3,4-dimethoxyphenyl)-3-(2-piperidin-1-ium-1-ylethyl)-1,3-thiazolidin-4-one
CID 6960848
(2S)-3-(2-piperidin-1-ium-1-ylethyl)-2-(4-propan-2-ylphenyl)-1,3-thiazolidin-4-one
CID 6935354
(2S)-2-(4-hydroxy-3-methoxyphenyl)-3-(2-piperidin-1-ium-1-ylethyl)-1,3-thiazolidin-4-one
CID 6935348
2-(2-fluorophenyl)-3-(2-piperidin-1-ium-1-ylethyl)-1,3-thiazolidin-4-one
CID 4097761
3-(4-bromophenyl)-2-(3-nitrophenyl)-1,3-thiazolidin-4-one
CID 15992471
2-(4-chlorophenyl)-N-[2-(3-nitrophenyl)-4-oxo-1,3-thiazolidin-3-yl]acetamide
CID 25023321
3-(3-methylphenyl)-2-(3-nitrophenyl)-1,3-thiazolidin-4-one
CID 3422181
(2S)-3-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-2-(3-nitrophenyl)-1,3-thiazolidin-4-one
CID 98142772
(2R)-2-(3-fluorophenyl)-3-[2-[(2R)-2-(3-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]ethyl]-1,3-thiazolidin-4-one
CID 3066277
2-(4-nitrophenyl)-3-(2-phenylethyl)-1,3-thiazolidin-4-one
CID 4219465

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3-nitrophenyl)-3-(2-piperidin-1-ium-1-ylethyl)-1,3-thiazolidin-4-one?
The IUPAC name of (2R)-2-(3-nitrophenyl)-3-(2-piperidin-1-ium-1-ylethyl)-1,3-thiazolidin-4-one (CID 6937476) is (2R)-2-(3-nitrophenyl)-3-(2-piperidin-1-ium-1-ylethyl)-1,3-thiazolidin-4-one.
What is the SMILES notation for (2R)-2-(3-nitrophenyl)-3-(2-piperidin-1-ium-1-ylethyl)-1,3-thiazolidin-4-one?
The canonical SMILES for (2R)-2-(3-nitrophenyl)-3-(2-piperidin-1-ium-1-ylethyl)-1,3-thiazolidin-4-one is O=C1CS[C@H](c2cccc([N+](=O)[O-])c2)N1CC[NH+]1CCCCC1.
What is the InChIKey of (2R)-2-(3-nitrophenyl)-3-(2-piperidin-1-ium-1-ylethyl)-1,3-thiazolidin-4-one?
The InChIKey is PTTQZFIDRHTRRS-MRXNPFEDSA-O. The full InChI is InChI=1S/C16H21N3O3S/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/p+1/t16-/m1/s1.
What are the key properties of (2R)-2-(3-nitrophenyl)-3-(2-piperidin-1-ium-1-ylethyl)-1,3-thiazolidin-4-one?
(2R)-2-(3-nitrophenyl)-3-(2-piperidin-1-ium-1-ylethyl)-1,3-thiazolidin-4-one has a molecular weight of 336.44 g/mol, XLogP of 1.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(3-nitrophenyl)-3-(2-piperidin-1-ium-1-ylethyl)-1,3-thiazolidin-4-one is sourced from PubChem (CID 6937476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).