methyl 3-(3-fluorobenzoyl)-2-pentyl-1,3-thiazolidine-4-carboxylate

C17H22FNO3S — CID 42729361

IUPACmethyl 3-(3-fluorobenzoyl)-2-pentyl-1,3-thiazolidine-4-carboxylate
SMILESCCCCCC1SCC(C(=O)OC)N1C(=O)c1cccc(F)c1
InChIInChI=1S/C17H22FNO3S/c1-3-4-5-9-15-19(14(11-23-15)17(21)22-2)16(20)12-7-6-8-13(18)10-12/h6-8,10,14-15H,3-5,9,11H2,1-2H3
InChIKeyWICJAOZEHLHOHH-UHFFFAOYSA-N
MW339.43 g/mol
LogP3.46
Rot. Bonds6

About methyl 3-(3-fluorobenzoyl)-2-pentyl-1,3-thiazolidine-4-carboxylate

methyl 3-(3-fluorobenzoyl)-2-pentyl-1,3-thiazolidine-4-carboxylate (PubChem CID 42729361) has the molecular formula C17H22FNO3S and a molecular weight of 339.43 g/mol. Its IUPAC name is methyl 3-(3-fluorobenzoyl)-2-pentyl-1,3-thiazolidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-(3-fluorobenzoyl)-2-pentyl-1,3-thiazolidine-4-carboxylate
PubChem CID42729361
Molecular FormulaC17H22FNO3S
Molecular Weight339.43 g/mol
Exact Mass339.13
IUPAC Namemethyl 3-(3-fluorobenzoyl)-2-pentyl-1,3-thiazolidine-4-carboxylate
SMILESCCCCCC1SCC(C(=O)OC)N1C(=O)c1cccc(F)c1
InChIInChI=1S/C17H22FNO3S/c1-3-4-5-9-15-19(14(11-23-15)17(21)22-2)16(20)12-7-6-8-13(18)10-12/h6-8,10,14-15H,3-5,9,11H2,1-2H3
InChIKeyWICJAOZEHLHOHH-UHFFFAOYSA-N
XLogP3.46
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.43
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 3-(3-chlorobenzoyl)-2-pentyl-1,3-thiazolidine-4-carboxylate
CID 42729383
butyl (2S,4S)-3-(3-fluorobenzoyl)-2-propyl-1,3-thiazolidine-4-carboxylate
CID 7396132
methyl 3-(naphthalene-2-carbonyl)-2-pentyl-1,3-thiazolidine-4-carboxylate
CID 42729362
3-(3-fluorobenzoyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid
CID 63790988
methyl 3-(2,6-dimethoxybenzoyl)-2-pentyl-1,3-thiazolidine-4-carboxylate
CID 42729387
methyl 2-pentyl-3-(thiophene-2-carbonyl)-1,3-thiazolidine-4-carboxylate
CID 42729353
methyl 3-(4-pentylbenzoyl)-2-(2-phenylethyl)-1,3-thiazolidine-4-carboxylate
CID 42727813
2-methylpropyl 3-(3-fluorobenzoyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylate
CID 42745552
N-(4-fluorophenyl)-3-(4-methylbenzoyl)-2-pentyl-1,3-thiazolidine-4-carboxamide
CID 42744453
methyl 3-(3,3-dimethylbutanoyl)-2-pentyl-1,3-thiazolidine-4-carboxylate
CID 42729354
3-(3,5-dimethoxybenzoyl)-N-ethoxy-2-pentyl-1,3-thiazolidine-4-carboxamide
CID 42744474
methyl (2S,4R)-3-[2-(4-chlorophenoxy)acetyl]-2-pentyl-1,3-thiazolidine-4-carboxylate
CID 93096262

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-fluorobenzoyl)-2-pentyl-1,3-thiazolidine-4-carboxylate?
The IUPAC name of methyl 3-(3-fluorobenzoyl)-2-pentyl-1,3-thiazolidine-4-carboxylate (CID 42729361) is methyl 3-(3-fluorobenzoyl)-2-pentyl-1,3-thiazolidine-4-carboxylate.
What is the SMILES notation for methyl 3-(3-fluorobenzoyl)-2-pentyl-1,3-thiazolidine-4-carboxylate?
The canonical SMILES for methyl 3-(3-fluorobenzoyl)-2-pentyl-1,3-thiazolidine-4-carboxylate is CCCCCC1SCC(C(=O)OC)N1C(=O)c1cccc(F)c1.
What is the InChIKey of methyl 3-(3-fluorobenzoyl)-2-pentyl-1,3-thiazolidine-4-carboxylate?
The InChIKey is WICJAOZEHLHOHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FNO3S/c1-3-4-5-9-15-19(14(11-23-15)17(21)22-2)16(20)12-7-6-8-13(18)10-12/h6-8,10,14-15H,3-5,9,11H2,1-2H3.
What are the key properties of methyl 3-(3-fluorobenzoyl)-2-pentyl-1,3-thiazolidine-4-carboxylate?
methyl 3-(3-fluorobenzoyl)-2-pentyl-1,3-thiazolidine-4-carboxylate has a molecular weight of 339.43 g/mol, XLogP of 3.46, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-fluorobenzoyl)-2-pentyl-1,3-thiazolidine-4-carboxylate is sourced from PubChem (CID 42729361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).