3-[2-hydroxy-2-(4-nitrophenyl)ethyl]-5-methyl-2-phenyl-1,3-thiazolidin-4-one

C18H18N2O4S — CID 2828174

IUPAC3-[2-hydroxy-2-(4-nitrophenyl)ethyl]-5-methyl-2-phenyl-1,3-thiazolidin-4-one
SMILESCC1SC(c2ccccc2)N(CC(O)c2ccc([N+](=O)[O-])cc2)C1=O
InChIInChI=1S/C18H18N2O4S/c1-12-17(22)19(18(25-12)14-5-3-2-4-6-14)11-16(21)13-7-9-15(10-8-13)20(23)24/h2-10,12,16,18,21H,11H2,1H3
InChIKeyVVJVBHDXKCTNIB-UHFFFAOYSA-N
MW358.42 g/mol
LogP3.29
Rot. Bonds5

About 3-[2-hydroxy-2-(4-nitrophenyl)ethyl]-5-methyl-2-phenyl-1,3-thiazolidin-4-one

3-[2-hydroxy-2-(4-nitrophenyl)ethyl]-5-methyl-2-phenyl-1,3-thiazolidin-4-one (PubChem CID 2828174) has the molecular formula C18H18N2O4S and a molecular weight of 358.42 g/mol. Its IUPAC name is 3-[2-hydroxy-2-(4-nitrophenyl)ethyl]-5-methyl-2-phenyl-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-[2-hydroxy-2-(4-nitrophenyl)ethyl]-5-methyl-2-phenyl-1,3-thiazolidin-4-one
PubChem CID2828174
Molecular FormulaC18H18N2O4S
Molecular Weight358.42 g/mol
Exact Mass358.10
IUPAC Name3-[2-hydroxy-2-(4-nitrophenyl)ethyl]-5-methyl-2-phenyl-1,3-thiazolidin-4-one
SMILESCC1SC(c2ccccc2)N(CC(O)c2ccc([N+](=O)[O-])cc2)C1=O
InChIInChI=1S/C18H18N2O4S/c1-12-17(22)19(18(25-12)14-5-3-2-4-6-14)11-16(21)13-7-9-15(10-8-13)20(23)24/h2-10,12,16,18,21H,11H2,1H3
InChIKeyVVJVBHDXKCTNIB-UHFFFAOYSA-N
XLogP3.29
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 53.29
H-Bond Donors ≤ 51
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 3-[2-hydroxy-2-(4-nitrophenyl)ethyl]-5-methyl-2-phenyl-1,3-thiazolidin-4-one?
The IUPAC name of 3-[2-hydroxy-2-(4-nitrophenyl)ethyl]-5-methyl-2-phenyl-1,3-thiazolidin-4-one (CID 2828174) is 3-[2-hydroxy-2-(4-nitrophenyl)ethyl]-5-methyl-2-phenyl-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-[2-hydroxy-2-(4-nitrophenyl)ethyl]-5-methyl-2-phenyl-1,3-thiazolidin-4-one?
The canonical SMILES for 3-[2-hydroxy-2-(4-nitrophenyl)ethyl]-5-methyl-2-phenyl-1,3-thiazolidin-4-one is CC1SC(c2ccccc2)N(CC(O)c2ccc([N+](=O)[O-])cc2)C1=O.
What is the InChIKey of 3-[2-hydroxy-2-(4-nitrophenyl)ethyl]-5-methyl-2-phenyl-1,3-thiazolidin-4-one?
The InChIKey is VVJVBHDXKCTNIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4S/c1-12-17(22)19(18(25-12)14-5-3-2-4-6-14)11-16(21)13-7-9-15(10-8-13)20(23)24/h2-10,12,16,18,21H,11H2,1H3.
What are the key properties of 3-[2-hydroxy-2-(4-nitrophenyl)ethyl]-5-methyl-2-phenyl-1,3-thiazolidin-4-one?
3-[2-hydroxy-2-(4-nitrophenyl)ethyl]-5-methyl-2-phenyl-1,3-thiazolidin-4-one has a molecular weight of 358.42 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-hydroxy-2-(4-nitrophenyl)ethyl]-5-methyl-2-phenyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 2828174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).