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

C17H16N2O5S — CID 4596324

IUPAC3-(3,4-dimethoxyphenyl)-2-(3-nitrophenyl)-1,3-thiazolidin-4-one
SMILESCOc1ccc(N2C(=O)CSC2c2cccc([N+](=O)[O-])c2)cc1OC
InChIInChI=1S/C17H16N2O5S/c1-23-14-7-6-12(9-15(14)24-2)18-16(20)10-25-17(18)11-4-3-5-13(8-11)19(21)22/h3-9,17H,10H2,1-2H3
InChIKeyLYMAYJHYLNZNKT-UHFFFAOYSA-N
MW360.39 g/mol
LogP3.39
Rot. Bonds5

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

3-(3,4-dimethoxyphenyl)-2-(3-nitrophenyl)-1,3-thiazolidin-4-one (PubChem CID 4596324) has the molecular formula C17H16N2O5S and a molecular weight of 360.39 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-2-(3-nitrophenyl)-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-2-(3-nitrophenyl)-1,3-thiazolidin-4-one
PubChem CID4596324
Molecular FormulaC17H16N2O5S
Molecular Weight360.39 g/mol
Exact Mass360.08
IUPAC Name3-(3,4-dimethoxyphenyl)-2-(3-nitrophenyl)-1,3-thiazolidin-4-one
SMILESCOc1ccc(N2C(=O)CSC2c2cccc([N+](=O)[O-])c2)cc1OC
InChIInChI=1S/C17H16N2O5S/c1-23-14-7-6-12(9-15(14)24-2)18-16(20)10-25-17(18)11-4-3-5-13(8-11)19(21)22/h3-9,17H,10H2,1-2H3
InChIKeyLYMAYJHYLNZNKT-UHFFFAOYSA-N
XLogP3.39
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.39
LogP ≤ 53.39
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-(3,4-dimethoxyphenyl)-2-(3-nitrophenyl)-1,3-thiazolidin-4-one?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-2-(3-nitrophenyl)-1,3-thiazolidin-4-one (CID 4596324) is 3-(3,4-dimethoxyphenyl)-2-(3-nitrophenyl)-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-2-(3-nitrophenyl)-1,3-thiazolidin-4-one?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-2-(3-nitrophenyl)-1,3-thiazolidin-4-one is COc1ccc(N2C(=O)CSC2c2cccc([N+](=O)[O-])c2)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-2-(3-nitrophenyl)-1,3-thiazolidin-4-one?
The InChIKey is LYMAYJHYLNZNKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O5S/c1-23-14-7-6-12(9-15(14)24-2)18-16(20)10-25-17(18)11-4-3-5-13(8-11)19(21)22/h3-9,17H,10H2,1-2H3.
What are the key properties of 3-(3,4-dimethoxyphenyl)-2-(3-nitrophenyl)-1,3-thiazolidin-4-one?
3-(3,4-dimethoxyphenyl)-2-(3-nitrophenyl)-1,3-thiazolidin-4-one has a molecular weight of 360.39 g/mol, XLogP of 3.39, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-2-(3-nitrophenyl)-1,3-thiazolidin-4-one is sourced from PubChem (CID 4596324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).