3-(3,5-dimethylphenyl)-2-(4-nitrophenyl)-1,3-thiazolidin-4-one

C17H16N2O3S — CID 4228855

IUPAC3-(3,5-dimethylphenyl)-2-(4-nitrophenyl)-1,3-thiazolidin-4-one
SMILESCc1cc(C)cc(N2C(=O)CSC2c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C17H16N2O3S/c1-11-7-12(2)9-15(8-11)18-16(20)10-23-17(18)13-3-5-14(6-4-13)19(21)22/h3-9,17H,10H2,1-2H3
InChIKeyUIHVNJZXRFNESI-UHFFFAOYSA-N
MW328.39 g/mol
LogP3.99
Rot. Bonds3

About 3-(3,5-dimethylphenyl)-2-(4-nitrophenyl)-1,3-thiazolidin-4-one

3-(3,5-dimethylphenyl)-2-(4-nitrophenyl)-1,3-thiazolidin-4-one (PubChem CID 4228855) has the molecular formula C17H16N2O3S and a molecular weight of 328.39 g/mol. Its IUPAC name is 3-(3,5-dimethylphenyl)-2-(4-nitrophenyl)-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-(3,5-dimethylphenyl)-2-(4-nitrophenyl)-1,3-thiazolidin-4-one
PubChem CID4228855
Molecular FormulaC17H16N2O3S
Molecular Weight328.39 g/mol
Exact Mass328.09
IUPAC Name3-(3,5-dimethylphenyl)-2-(4-nitrophenyl)-1,3-thiazolidin-4-one
SMILESCc1cc(C)cc(N2C(=O)CSC2c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C17H16N2O3S/c1-11-7-12(2)9-15(8-11)18-16(20)10-23-17(18)13-3-5-14(6-4-13)19(21)22/h3-9,17H,10H2,1-2H3
InChIKeyUIHVNJZXRFNESI-UHFFFAOYSA-N
XLogP3.99
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 53.99
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethylphenyl)-2-(4-nitrophenyl)-1,3-thiazolidin-4-one?
The IUPAC name of 3-(3,5-dimethylphenyl)-2-(4-nitrophenyl)-1,3-thiazolidin-4-one (CID 4228855) is 3-(3,5-dimethylphenyl)-2-(4-nitrophenyl)-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-(3,5-dimethylphenyl)-2-(4-nitrophenyl)-1,3-thiazolidin-4-one?
The canonical SMILES for 3-(3,5-dimethylphenyl)-2-(4-nitrophenyl)-1,3-thiazolidin-4-one is Cc1cc(C)cc(N2C(=O)CSC2c2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of 3-(3,5-dimethylphenyl)-2-(4-nitrophenyl)-1,3-thiazolidin-4-one?
The InChIKey is UIHVNJZXRFNESI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3S/c1-11-7-12(2)9-15(8-11)18-16(20)10-23-17(18)13-3-5-14(6-4-13)19(21)22/h3-9,17H,10H2,1-2H3.
What are the key properties of 3-(3,5-dimethylphenyl)-2-(4-nitrophenyl)-1,3-thiazolidin-4-one?
3-(3,5-dimethylphenyl)-2-(4-nitrophenyl)-1,3-thiazolidin-4-one has a molecular weight of 328.39 g/mol, XLogP of 3.99, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethylphenyl)-2-(4-nitrophenyl)-1,3-thiazolidin-4-one is sourced from PubChem (CID 4228855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).