3-[3-(dimethylamino)propyl]-2-(4-nitrophenyl)-1,3-thiazolidin-4-one;hydrochloride

C14H20ClN3O3S — CID 2861041

IUPAC3-[3-(dimethylamino)propyl]-2-(4-nitrophenyl)-1,3-thiazolidin-4-one;hydrochloride
SMILESCN(C)CCCN1C(=O)CSC1c1ccc([N+](=O)[O-])cc1.Cl
InChIInChI=1S/C14H19N3O3S.ClH/c1-15(2)8-3-9-16-13(18)10-21-14(16)11-4-6-12(7-5-11)17(19)20;/h4-7,14H,3,8-10H2,1-2H3;1H
InChIKeyNYZARMMYRVLGPS-UHFFFAOYSA-N
MW345.85 g/mol
LogP2.54
Rot. Bonds6

About 3-[3-(dimethylamino)propyl]-2-(4-nitrophenyl)-1,3-thiazolidin-4-one;hydrochloride

3-[3-(dimethylamino)propyl]-2-(4-nitrophenyl)-1,3-thiazolidin-4-one;hydrochloride (PubChem CID 2861041) has the molecular formula C14H20ClN3O3S and a molecular weight of 345.85 g/mol. Its IUPAC name is 3-[3-(dimethylamino)propyl]-2-(4-nitrophenyl)-1,3-thiazolidin-4-one;hydrochloride.

Molecular Properties

Compound Name3-[3-(dimethylamino)propyl]-2-(4-nitrophenyl)-1,3-thiazolidin-4-one;hydrochloride
PubChem CID2861041
Molecular FormulaC14H20ClN3O3S
Molecular Weight345.85 g/mol
Exact Mass345.09
IUPAC Name3-[3-(dimethylamino)propyl]-2-(4-nitrophenyl)-1,3-thiazolidin-4-one;hydrochloride
SMILESCN(C)CCCN1C(=O)CSC1c1ccc([N+](=O)[O-])cc1.Cl
InChIInChI=1S/C14H19N3O3S.ClH/c1-15(2)8-3-9-16-13(18)10-21-14(16)11-4-6-12(7-5-11)17(19)20;/h4-7,14H,3,8-10H2,1-2H3;1H
InChIKeyNYZARMMYRVLGPS-UHFFFAOYSA-N
XLogP2.54
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.85
LogP ≤ 52.54
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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Related Compounds

2-(3-Nitrophenyl)-3-phenyl-1,3-thiazolidin-4-one
CID 2844802
3-(4-Nitrophenyl)-2-phenyl-1,3-thiazolidin-4-one
CID 2844987
2-(4-Nitrophenyl)-3-phenyl-1,3-thiazolidin-4-one
CID 4023489
2-(4-Nitrophenyl)-1,3-thiazolidine
CID 2771066
2-(3-Nitrophenyl)-3-(2-phenylethyl)-1,3-thiazolidin-4-one
CID 2840479
3-(3-Fluorophenyl)-2-(2-nitrophenyl)-1,3-thiazolidin-4-one
CID 4231304
3-(2-Fluorophenyl)-2-(4-nitrophenyl)-1,3-thiazolidin-4-one
CID 4256051
3-(2-Fluorophenyl)-2-(3-nitrophenyl)-1,3-thiazolidin-4-one
CID 5043536
(2E)-3-(4-Methylphenyl)-2-(2,3,3-trichloro-1-nitroprop-2-EN-1-ylidene)-1,3-thiazolidin-4-one
CID 5838525
N-(1-isopropyl-2-methylpropyl)-2-[(4-nitrobenzyl)thio]acetamide
CID 2282192
N-[2-(tert-butylthio)ethyl]-2-[(4-nitrobenzyl)thio]acetamide
CID 2288011
3-Benzyl-2-(3-nitrophenyl)-1,3-thiazolidin-4-one
CID 2840422

Frequently Asked Questions

What is the IUPAC name of 3-[3-(dimethylamino)propyl]-2-(4-nitrophenyl)-1,3-thiazolidin-4-one;hydrochloride?
The IUPAC name of 3-[3-(dimethylamino)propyl]-2-(4-nitrophenyl)-1,3-thiazolidin-4-one;hydrochloride (CID 2861041) is 3-[3-(dimethylamino)propyl]-2-(4-nitrophenyl)-1,3-thiazolidin-4-one;hydrochloride.
What is the SMILES notation for 3-[3-(dimethylamino)propyl]-2-(4-nitrophenyl)-1,3-thiazolidin-4-one;hydrochloride?
The canonical SMILES for 3-[3-(dimethylamino)propyl]-2-(4-nitrophenyl)-1,3-thiazolidin-4-one;hydrochloride is CN(C)CCCN1C(=O)CSC1c1ccc([N+](=O)[O-])cc1.Cl.
What is the InChIKey of 3-[3-(dimethylamino)propyl]-2-(4-nitrophenyl)-1,3-thiazolidin-4-one;hydrochloride?
The InChIKey is NYZARMMYRVLGPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3S.ClH/c1-15(2)8-3-9-16-13(18)10-21-14(16)11-4-6-12(7-5-11)17(19)20;/h4-7,14H,3,8-10H2,1-2H3;1H.
What are the key properties of 3-[3-(dimethylamino)propyl]-2-(4-nitrophenyl)-1,3-thiazolidin-4-one;hydrochloride?
3-[3-(dimethylamino)propyl]-2-(4-nitrophenyl)-1,3-thiazolidin-4-one;hydrochloride has a molecular weight of 345.85 g/mol, XLogP of 2.54, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(dimethylamino)propyl]-2-(4-nitrophenyl)-1,3-thiazolidin-4-one;hydrochloride is sourced from PubChem (CID 2861041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).