[2-(4-methylphenyl)-1,3-thiazolidin-3-yl]-(4-nitrophenyl)methanone

C17H16N2O3S — CID 3355389

IUPAC[2-(4-methylphenyl)-1,3-thiazolidin-3-yl]-(4-nitrophenyl)methanone
SMILESCc1ccc(C2SCCN2C(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C17H16N2O3S/c1-12-2-4-14(5-3-12)17-18(10-11-23-17)16(20)13-6-8-15(9-7-13)19(21)22/h2-9,17H,10-11H2,1H3
InChIKeyURUHSVUUYGSFBK-UHFFFAOYSA-N
MW328.39 g/mol
LogP3.79
Rot. Bonds3

About [2-(4-methylphenyl)-1,3-thiazolidin-3-yl]-(4-nitrophenyl)methanone

[2-(4-methylphenyl)-1,3-thiazolidin-3-yl]-(4-nitrophenyl)methanone (PubChem CID 3355389) has the molecular formula C17H16N2O3S and a molecular weight of 328.39 g/mol. Its IUPAC name is [2-(4-methylphenyl)-1,3-thiazolidin-3-yl]-(4-nitrophenyl)methanone.

Molecular Properties

Compound Name[2-(4-methylphenyl)-1,3-thiazolidin-3-yl]-(4-nitrophenyl)methanone
PubChem CID3355389
Molecular FormulaC17H16N2O3S
Molecular Weight328.39 g/mol
Exact Mass328.09
IUPAC Name[2-(4-methylphenyl)-1,3-thiazolidin-3-yl]-(4-nitrophenyl)methanone
SMILESCc1ccc(C2SCCN2C(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C17H16N2O3S/c1-12-2-4-14(5-3-12)17-18(10-11-23-17)16(20)13-6-8-15(9-7-13)19(21)22/h2-9,17H,10-11H2,1H3
InChIKeyURUHSVUUYGSFBK-UHFFFAOYSA-N
XLogP3.79
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 ≤ 53.79
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 [2-(4-methylphenyl)-1,3-thiazolidin-3-yl]-(4-nitrophenyl)methanone?
The IUPAC name of [2-(4-methylphenyl)-1,3-thiazolidin-3-yl]-(4-nitrophenyl)methanone (CID 3355389) is [2-(4-methylphenyl)-1,3-thiazolidin-3-yl]-(4-nitrophenyl)methanone.
What is the SMILES notation for [2-(4-methylphenyl)-1,3-thiazolidin-3-yl]-(4-nitrophenyl)methanone?
The canonical SMILES for [2-(4-methylphenyl)-1,3-thiazolidin-3-yl]-(4-nitrophenyl)methanone is Cc1ccc(C2SCCN2C(=O)c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of [2-(4-methylphenyl)-1,3-thiazolidin-3-yl]-(4-nitrophenyl)methanone?
The InChIKey is URUHSVUUYGSFBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3S/c1-12-2-4-14(5-3-12)17-18(10-11-23-17)16(20)13-6-8-15(9-7-13)19(21)22/h2-9,17H,10-11H2,1H3.
What are the key properties of [2-(4-methylphenyl)-1,3-thiazolidin-3-yl]-(4-nitrophenyl)methanone?
[2-(4-methylphenyl)-1,3-thiazolidin-3-yl]-(4-nitrophenyl)methanone has a molecular weight of 328.39 g/mol, XLogP of 3.79, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylphenyl)-1,3-thiazolidin-3-yl]-(4-nitrophenyl)methanone is sourced from PubChem (CID 3355389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).