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

C17H22ClNO3S — CID 42729383

IUPACmethyl 3-(3-chlorobenzoyl)-2-pentyl-1,3-thiazolidine-4-carboxylate
SMILESCCCCCC1SCC(C(=O)OC)N1C(=O)c1cccc(Cl)c1
InChIInChI=1S/C17H22ClNO3S/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
InChIKeyWEHHLSLRYAICPI-UHFFFAOYSA-N
MW355.89 g/mol
LogP3.98
Rot. Bonds6

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

methyl 3-(3-chlorobenzoyl)-2-pentyl-1,3-thiazolidine-4-carboxylate (PubChem CID 42729383) has the molecular formula C17H22ClNO3S and a molecular weight of 355.89 g/mol. Its IUPAC name is methyl 3-(3-chlorobenzoyl)-2-pentyl-1,3-thiazolidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-(3-chlorobenzoyl)-2-pentyl-1,3-thiazolidine-4-carboxylate
PubChem CID42729383
Molecular FormulaC17H22ClNO3S
Molecular Weight355.89 g/mol
Exact Mass355.10
IUPAC Namemethyl 3-(3-chlorobenzoyl)-2-pentyl-1,3-thiazolidine-4-carboxylate
SMILESCCCCCC1SCC(C(=O)OC)N1C(=O)c1cccc(Cl)c1
InChIInChI=1S/C17H22ClNO3S/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
InChIKeyWEHHLSLRYAICPI-UHFFFAOYSA-N
XLogP3.98
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.89
LogP ≤ 53.98
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-fluorobenzoyl)-2-pentyl-1,3-thiazolidine-4-carboxylate
CID 42729361
methyl 3-(naphthalene-2-carbonyl)-2-pentyl-1,3-thiazolidine-4-carboxylate
CID 42729362
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 (2S,4R)-3-[2-(4-chlorophenoxy)acetyl]-2-pentyl-1,3-thiazolidine-4-carboxylate
CID 93096262
methyl 3-(4-pentylbenzoyl)-2-(2-phenylethyl)-1,3-thiazolidine-4-carboxylate
CID 42727813
butyl (2S,4S)-3-(3-fluorobenzoyl)-2-propyl-1,3-thiazolidine-4-carboxylate
CID 7396132
methyl 2-(3-chlorophenyl)-3-(3,4-dichlorobenzoyl)-1,3-thiazolidine-4-carboxylate
CID 42728012
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
2-pentyl-N-(2-phenylethyl)-3-(3,4,5-trimethoxybenzoyl)-1,3-thiazolidine-4-carboxamide
CID 42744456
N-benzyl-3-(2-chlorobenzoyl)-2-pentyl-1,3-thiazolidine-4-carboxamide
CID 42744445

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-chlorobenzoyl)-2-pentyl-1,3-thiazolidine-4-carboxylate?
The IUPAC name of methyl 3-(3-chlorobenzoyl)-2-pentyl-1,3-thiazolidine-4-carboxylate (CID 42729383) is methyl 3-(3-chlorobenzoyl)-2-pentyl-1,3-thiazolidine-4-carboxylate.
What is the SMILES notation for methyl 3-(3-chlorobenzoyl)-2-pentyl-1,3-thiazolidine-4-carboxylate?
The canonical SMILES for methyl 3-(3-chlorobenzoyl)-2-pentyl-1,3-thiazolidine-4-carboxylate is CCCCCC1SCC(C(=O)OC)N1C(=O)c1cccc(Cl)c1.
What is the InChIKey of methyl 3-(3-chlorobenzoyl)-2-pentyl-1,3-thiazolidine-4-carboxylate?
The InChIKey is WEHHLSLRYAICPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClNO3S/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-chlorobenzoyl)-2-pentyl-1,3-thiazolidine-4-carboxylate?
methyl 3-(3-chlorobenzoyl)-2-pentyl-1,3-thiazolidine-4-carboxylate has a molecular weight of 355.89 g/mol, XLogP of 3.98, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-chlorobenzoyl)-2-pentyl-1,3-thiazolidine-4-carboxylate is sourced from PubChem (CID 42729383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).