3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-nitrophenyl)-1,3-thiazolidin-4-one

C19H20N2O5S — CID 2883807

IUPAC3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-nitrophenyl)-1,3-thiazolidin-4-one
SMILESCOc1ccc(CCN2C(=O)CSC2c2cccc([N+](=O)[O-])c2)cc1OC
InChIInChI=1S/C19H20N2O5S/c1-25-16-7-6-13(10-17(16)26-2)8-9-20-18(22)12-27-19(20)14-4-3-5-15(11-14)21(23)24/h3-7,10-11,19H,8-9,12H2,1-2H3
InChIKeyUMVVDGNEOFPERV-UHFFFAOYSA-N
MW388.45 g/mol
LogP3.43
Rot. Bonds7

About 3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-nitrophenyl)-1,3-thiazolidin-4-one

3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-nitrophenyl)-1,3-thiazolidin-4-one (PubChem CID 2883807) has the molecular formula C19H20N2O5S and a molecular weight of 388.45 g/mol. Its IUPAC name is 3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-nitrophenyl)-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-nitrophenyl)-1,3-thiazolidin-4-one
PubChem CID2883807
Molecular FormulaC19H20N2O5S
Molecular Weight388.45 g/mol
Exact Mass388.11
IUPAC Name3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-nitrophenyl)-1,3-thiazolidin-4-one
SMILESCOc1ccc(CCN2C(=O)CSC2c2cccc([N+](=O)[O-])c2)cc1OC
InChIInChI=1S/C19H20N2O5S/c1-25-16-7-6-13(10-17(16)26-2)8-9-20-18(22)12-27-19(20)14-4-3-5-15(11-14)21(23)24/h3-7,10-11,19H,8-9,12H2,1-2H3
InChIKeyUMVVDGNEOFPERV-UHFFFAOYSA-N
XLogP3.43
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-nitrophenyl)-1,3-thiazolidin-4-one?
The IUPAC name of 3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-nitrophenyl)-1,3-thiazolidin-4-one (CID 2883807) is 3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-nitrophenyl)-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-nitrophenyl)-1,3-thiazolidin-4-one?
The canonical SMILES for 3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-nitrophenyl)-1,3-thiazolidin-4-one is COc1ccc(CCN2C(=O)CSC2c2cccc([N+](=O)[O-])c2)cc1OC.
What is the InChIKey of 3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-nitrophenyl)-1,3-thiazolidin-4-one?
The InChIKey is UMVVDGNEOFPERV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O5S/c1-25-16-7-6-13(10-17(16)26-2)8-9-20-18(22)12-27-19(20)14-4-3-5-15(11-14)21(23)24/h3-7,10-11,19H,8-9,12H2,1-2H3.
What are the key properties of 3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-nitrophenyl)-1,3-thiazolidin-4-one?
3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-nitrophenyl)-1,3-thiazolidin-4-one has a molecular weight of 388.45 g/mol, XLogP of 3.43, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-nitrophenyl)-1,3-thiazolidin-4-one is sourced from PubChem (CID 2883807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).