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

C17H16N2O4S — CID 5054737

IUPAC[2-(4-methoxyphenyl)-1,3-thiazolidin-3-yl]-(4-nitrophenyl)methanone
SMILESCOc1ccc(C2SCCN2C(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C17H16N2O4S/c1-23-15-8-4-13(5-9-15)17-18(10-11-24-17)16(20)12-2-6-14(7-3-12)19(21)22/h2-9,17H,10-11H2,1H3
InChIKeyYDLIJYZWXOHASR-UHFFFAOYSA-N
MW344.39 g/mol
LogP3.49
Rot. Bonds4

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

[2-(4-methoxyphenyl)-1,3-thiazolidin-3-yl]-(4-nitrophenyl)methanone (PubChem CID 5054737) has the molecular formula C17H16N2O4S and a molecular weight of 344.39 g/mol. Its IUPAC name is [2-(4-methoxyphenyl)-1,3-thiazolidin-3-yl]-(4-nitrophenyl)methanone.

Molecular Properties

Compound Name[2-(4-methoxyphenyl)-1,3-thiazolidin-3-yl]-(4-nitrophenyl)methanone
PubChem CID5054737
Molecular FormulaC17H16N2O4S
Molecular Weight344.39 g/mol
Exact Mass344.08
IUPAC Name[2-(4-methoxyphenyl)-1,3-thiazolidin-3-yl]-(4-nitrophenyl)methanone
SMILESCOc1ccc(C2SCCN2C(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C17H16N2O4S/c1-23-15-8-4-13(5-9-15)17-18(10-11-24-17)16(20)12-2-6-14(7-3-12)19(21)22/h2-9,17H,10-11H2,1H3
InChIKeyYDLIJYZWXOHASR-UHFFFAOYSA-N
XLogP3.49
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 53.49
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 [2-(4-methoxyphenyl)-1,3-thiazolidin-3-yl]-(4-nitrophenyl)methanone?
The IUPAC name of [2-(4-methoxyphenyl)-1,3-thiazolidin-3-yl]-(4-nitrophenyl)methanone (CID 5054737) is [2-(4-methoxyphenyl)-1,3-thiazolidin-3-yl]-(4-nitrophenyl)methanone.
What is the SMILES notation for [2-(4-methoxyphenyl)-1,3-thiazolidin-3-yl]-(4-nitrophenyl)methanone?
The canonical SMILES for [2-(4-methoxyphenyl)-1,3-thiazolidin-3-yl]-(4-nitrophenyl)methanone is COc1ccc(C2SCCN2C(=O)c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of [2-(4-methoxyphenyl)-1,3-thiazolidin-3-yl]-(4-nitrophenyl)methanone?
The InChIKey is YDLIJYZWXOHASR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O4S/c1-23-15-8-4-13(5-9-15)17-18(10-11-24-17)16(20)12-2-6-14(7-3-12)19(21)22/h2-9,17H,10-11H2,1H3.
What are the key properties of [2-(4-methoxyphenyl)-1,3-thiazolidin-3-yl]-(4-nitrophenyl)methanone?
[2-(4-methoxyphenyl)-1,3-thiazolidin-3-yl]-(4-nitrophenyl)methanone has a molecular weight of 344.39 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methoxyphenyl)-1,3-thiazolidin-3-yl]-(4-nitrophenyl)methanone is sourced from PubChem (CID 5054737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).