1-[(2S)-2-(2-fluorophenyl)-1,3-thiazolidin-3-yl]-2-(3-methyl-4-nitrophenoxy)ethanone

C18H17FN2O4S — CID 9380988

IUPAC1-[(2S)-2-(2-fluorophenyl)-1,3-thiazolidin-3-yl]-2-(3-methyl-4-nitrophenoxy)ethanone
SMILESCc1cc(OCC(=O)N2CCS[C@H]2c2ccccc2F)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H17FN2O4S/c1-12-10-13(6-7-16(12)21(23)24)25-11-17(22)20-8-9-26-18(20)14-4-2-3-5-15(14)19/h2-7,10,18H,8-9,11H2,1H3/t18-/m0/s1
InChIKeyJXZDOKULODGNLR-SFHVURJKSA-N
MW376.41 g/mol
LogP3.70
Rot. Bonds5

About 1-[(2S)-2-(2-fluorophenyl)-1,3-thiazolidin-3-yl]-2-(3-methyl-4-nitrophenoxy)ethanone

1-[(2S)-2-(2-fluorophenyl)-1,3-thiazolidin-3-yl]-2-(3-methyl-4-nitrophenoxy)ethanone (PubChem CID 9380988) has the molecular formula C18H17FN2O4S and a molecular weight of 376.41 g/mol. Its IUPAC name is 1-[(2S)-2-(2-fluorophenyl)-1,3-thiazolidin-3-yl]-2-(3-methyl-4-nitrophenoxy)ethanone.

Molecular Properties

Compound Name1-[(2S)-2-(2-fluorophenyl)-1,3-thiazolidin-3-yl]-2-(3-methyl-4-nitrophenoxy)ethanone
PubChem CID9380988
Molecular FormulaC18H17FN2O4S
Molecular Weight376.41 g/mol
Exact Mass376.09
IUPAC Name1-[(2S)-2-(2-fluorophenyl)-1,3-thiazolidin-3-yl]-2-(3-methyl-4-nitrophenoxy)ethanone
SMILESCc1cc(OCC(=O)N2CCS[C@H]2c2ccccc2F)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H17FN2O4S/c1-12-10-13(6-7-16(12)21(23)24)25-11-17(22)20-8-9-26-18(20)14-4-2-3-5-15(14)19/h2-7,10,18H,8-9,11H2,1H3/t18-/m0/s1
InChIKeyJXZDOKULODGNLR-SFHVURJKSA-N
XLogP3.70
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 53.70
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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Related Compounds

1-[(2S)-2-(2-fluorophenyl)-1,3-thiazolidin-3-yl]-2-phenoxyethanone
CID 7482427
1-[(2S)-2-(2-fluorophenyl)-1,3-thiazolidin-3-yl]-2-[3-(tetrazol-1-yl)phenoxy]ethanone
CID 41048112
N-[(2-fluorophenyl)methyl]-2-(3-methyl-4-nitrophenoxy)acetamide
CID 8648197
2-(3-methyl-4-nitrophenoxy)-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone
CID 8647892
3-[2-(3-methyl-4-nitrophenoxy)acetyl]-1,3-oxazolidin-2-one
CID 8978225
(3S)-1-[2-(3-methyl-4-nitrophenoxy)acetyl]piperidine-3-carboxamide
CID 8647924
3-cyclopentyl-1-[(2S)-2-(2-fluorophenyl)-1,3-thiazolidin-3-yl]propan-1-one
CID 7283438
(3,5-dimethoxyphenyl)-[2-(2-fluorophenyl)-1,3-thiazolidin-3-yl]methanone
CID 5068001
2-(3-methyl-4-nitrophenoxy)-1-(2-methylphenyl)ethanone
CID 60973116
2-(3-fluoro-4-nitrophenoxy)-1-(2-methylpiperazin-1-yl)ethanone
CID 119472146
2-(3-methyl-4-nitrophenoxy)-N-(2,2,2-trifluoroethyl)acetamide
CID 31880526
1-[2-(2,3-dichlorophenyl)-1,3-thiazolidin-3-yl]-2-phenoxyethanone
CID 5077564

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(2-fluorophenyl)-1,3-thiazolidin-3-yl]-2-(3-methyl-4-nitrophenoxy)ethanone?
The IUPAC name of 1-[(2S)-2-(2-fluorophenyl)-1,3-thiazolidin-3-yl]-2-(3-methyl-4-nitrophenoxy)ethanone (CID 9380988) is 1-[(2S)-2-(2-fluorophenyl)-1,3-thiazolidin-3-yl]-2-(3-methyl-4-nitrophenoxy)ethanone.
What is the SMILES notation for 1-[(2S)-2-(2-fluorophenyl)-1,3-thiazolidin-3-yl]-2-(3-methyl-4-nitrophenoxy)ethanone?
The canonical SMILES for 1-[(2S)-2-(2-fluorophenyl)-1,3-thiazolidin-3-yl]-2-(3-methyl-4-nitrophenoxy)ethanone is Cc1cc(OCC(=O)N2CCS[C@H]2c2ccccc2F)ccc1[N+](=O)[O-].
What is the InChIKey of 1-[(2S)-2-(2-fluorophenyl)-1,3-thiazolidin-3-yl]-2-(3-methyl-4-nitrophenoxy)ethanone?
The InChIKey is JXZDOKULODGNLR-SFHVURJKSA-N. The full InChI is InChI=1S/C18H17FN2O4S/c1-12-10-13(6-7-16(12)21(23)24)25-11-17(22)20-8-9-26-18(20)14-4-2-3-5-15(14)19/h2-7,10,18H,8-9,11H2,1H3/t18-/m0/s1.
What are the key properties of 1-[(2S)-2-(2-fluorophenyl)-1,3-thiazolidin-3-yl]-2-(3-methyl-4-nitrophenoxy)ethanone?
1-[(2S)-2-(2-fluorophenyl)-1,3-thiazolidin-3-yl]-2-(3-methyl-4-nitrophenoxy)ethanone has a molecular weight of 376.41 g/mol, XLogP of 3.70, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(2-fluorophenyl)-1,3-thiazolidin-3-yl]-2-(3-methyl-4-nitrophenoxy)ethanone is sourced from PubChem (CID 9380988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).