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

C14H19N3O3S — CID 2861786

IUPAC3-[3-(dimethylamino)propyl]-2-(3-nitrophenyl)-1,3-thiazolidin-4-one
SMILESCN(C)CCCN1C(=O)CSC1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H19N3O3S/c1-15(2)7-4-8-16-13(18)10-21-14(16)11-5-3-6-12(9-11)17(19)20/h3,5-6,9,14H,4,7-8,10H2,1-2H3
InChIKeyJTGAQOPTLOQKIV-UHFFFAOYSA-N
MW309.39 g/mol
LogP2.12
Rot. Bonds6

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

3-[3-(dimethylamino)propyl]-2-(3-nitrophenyl)-1,3-thiazolidin-4-one (PubChem CID 2861786) has the molecular formula C14H19N3O3S and a molecular weight of 309.39 g/mol. Its IUPAC name is 3-[3-(dimethylamino)propyl]-2-(3-nitrophenyl)-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-[3-(dimethylamino)propyl]-2-(3-nitrophenyl)-1,3-thiazolidin-4-one
PubChem CID2861786
Molecular FormulaC14H19N3O3S
Molecular Weight309.39 g/mol
Exact Mass309.11
IUPAC Name3-[3-(dimethylamino)propyl]-2-(3-nitrophenyl)-1,3-thiazolidin-4-one
SMILESCN(C)CCCN1C(=O)CSC1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H19N3O3S/c1-15(2)7-4-8-16-13(18)10-21-14(16)11-5-3-6-12(9-11)17(19)20/h3,5-6,9,14H,4,7-8,10H2,1-2H3
InChIKeyJTGAQOPTLOQKIV-UHFFFAOYSA-N
XLogP2.12
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 52.12
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 3-[3-(dimethylamino)propyl]-2-(3-nitrophenyl)-1,3-thiazolidin-4-one?
The IUPAC name of 3-[3-(dimethylamino)propyl]-2-(3-nitrophenyl)-1,3-thiazolidin-4-one (CID 2861786) is 3-[3-(dimethylamino)propyl]-2-(3-nitrophenyl)-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-[3-(dimethylamino)propyl]-2-(3-nitrophenyl)-1,3-thiazolidin-4-one?
The canonical SMILES for 3-[3-(dimethylamino)propyl]-2-(3-nitrophenyl)-1,3-thiazolidin-4-one is CN(C)CCCN1C(=O)CSC1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-[3-(dimethylamino)propyl]-2-(3-nitrophenyl)-1,3-thiazolidin-4-one?
The InChIKey is JTGAQOPTLOQKIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3S/c1-15(2)7-4-8-16-13(18)10-21-14(16)11-5-3-6-12(9-11)17(19)20/h3,5-6,9,14H,4,7-8,10H2,1-2H3.
What are the key properties of 3-[3-(dimethylamino)propyl]-2-(3-nitrophenyl)-1,3-thiazolidin-4-one?
3-[3-(dimethylamino)propyl]-2-(3-nitrophenyl)-1,3-thiazolidin-4-one has a molecular weight of 309.39 g/mol, XLogP of 2.12, 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-(3-nitrophenyl)-1,3-thiazolidin-4-one is sourced from PubChem (CID 2861786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).