methyl (2S,4R)-3-[2-(4-chlorophenoxy)acetyl]-2-pentyl-1,3-thiazolidine-4-carboxylate

C18H24ClNO4S — CID 93096262

IUPACmethyl (2S,4R)-3-[2-(4-chlorophenoxy)acetyl]-2-pentyl-1,3-thiazolidine-4-carboxylate
SMILESCCCCC[C@@H]1SC[C@@H](C(=O)OC)N1C(=O)COc1ccc(Cl)cc1
InChIInChI=1S/C18H24ClNO4S/c1-3-4-5-6-17-20(15(12-25-17)18(22)23-2)16(21)11-24-14-9-7-13(19)8-10-14/h7-10,15,17H,3-6,11-12H2,1-2H3/t15-,17-/m0/s1
InChIKeyQZCHOSCHBCVEMU-RDJZCZTQSA-N
MW385.91 g/mol
LogP3.74
Rot. Bonds8

About methyl (2S,4R)-3-[2-(4-chlorophenoxy)acetyl]-2-pentyl-1,3-thiazolidine-4-carboxylate

methyl (2S,4R)-3-[2-(4-chlorophenoxy)acetyl]-2-pentyl-1,3-thiazolidine-4-carboxylate (PubChem CID 93096262) has the molecular formula C18H24ClNO4S and a molecular weight of 385.91 g/mol. Its IUPAC name is methyl (2S,4R)-3-[2-(4-chlorophenoxy)acetyl]-2-pentyl-1,3-thiazolidine-4-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-3-[2-(4-chlorophenoxy)acetyl]-2-pentyl-1,3-thiazolidine-4-carboxylate
PubChem CID93096262
Molecular FormulaC18H24ClNO4S
Molecular Weight385.91 g/mol
Exact Mass385.11
IUPAC Namemethyl (2S,4R)-3-[2-(4-chlorophenoxy)acetyl]-2-pentyl-1,3-thiazolidine-4-carboxylate
SMILESCCCCC[C@@H]1SC[C@@H](C(=O)OC)N1C(=O)COc1ccc(Cl)cc1
InChIInChI=1S/C18H24ClNO4S/c1-3-4-5-6-17-20(15(12-25-17)18(22)23-2)16(21)11-24-14-9-7-13(19)8-10-14/h7-10,15,17H,3-6,11-12H2,1-2H3/t15-,17-/m0/s1
InChIKeyQZCHOSCHBCVEMU-RDJZCZTQSA-N
XLogP3.74
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.91
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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
methyl 3-(3,3-dimethylbutanoyl)-2-pentyl-1,3-thiazolidine-4-carboxylate
CID 42729354
methyl 3-(2,6-dimethoxybenzoyl)-2-pentyl-1,3-thiazolidine-4-carboxylate
CID 42729387
methyl 3-(naphthalene-2-carbonyl)-2-pentyl-1,3-thiazolidine-4-carboxylate
CID 42729362
methyl 2-pentyl-3-(thiophene-2-carbonyl)-1,3-thiazolidine-4-carboxylate
CID 42729353
methyl 3-(3-fluorobenzoyl)-2-pentyl-1,3-thiazolidine-4-carboxylate
CID 42729361
methyl 3-(4-pentylbenzoyl)-2-(2-phenylethyl)-1,3-thiazolidine-4-carboxylate
CID 42727813
2-pentyl-3-(3-phenylpropanoyl)-1,3-thiazolidine-4-carboxylic acid
CID 42728675
3-[2-(3-chlorophenoxy)acetyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid
CID 63792555
butyl 3-(2,4-dichlorobenzoyl)-2-propyl-1,3-thiazolidine-4-carboxylate
CID 42748997
dimethyl (2R,4R)-3-[(4-chlorophenyl)carbamoyl]-1,3-thiazolidine-2,4-dicarboxylate
CID 1476484
butyl 3-(4-chlorobenzoyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylate
CID 42745476

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-3-[2-(4-chlorophenoxy)acetyl]-2-pentyl-1,3-thiazolidine-4-carboxylate?
The IUPAC name of methyl (2S,4R)-3-[2-(4-chlorophenoxy)acetyl]-2-pentyl-1,3-thiazolidine-4-carboxylate (CID 93096262) is methyl (2S,4R)-3-[2-(4-chlorophenoxy)acetyl]-2-pentyl-1,3-thiazolidine-4-carboxylate.
What is the SMILES notation for methyl (2S,4R)-3-[2-(4-chlorophenoxy)acetyl]-2-pentyl-1,3-thiazolidine-4-carboxylate?
The canonical SMILES for methyl (2S,4R)-3-[2-(4-chlorophenoxy)acetyl]-2-pentyl-1,3-thiazolidine-4-carboxylate is CCCCC[C@@H]1SC[C@@H](C(=O)OC)N1C(=O)COc1ccc(Cl)cc1.
What is the InChIKey of methyl (2S,4R)-3-[2-(4-chlorophenoxy)acetyl]-2-pentyl-1,3-thiazolidine-4-carboxylate?
The InChIKey is QZCHOSCHBCVEMU-RDJZCZTQSA-N. The full InChI is InChI=1S/C18H24ClNO4S/c1-3-4-5-6-17-20(15(12-25-17)18(22)23-2)16(21)11-24-14-9-7-13(19)8-10-14/h7-10,15,17H,3-6,11-12H2,1-2H3/t15-,17-/m0/s1.
What are the key properties of methyl (2S,4R)-3-[2-(4-chlorophenoxy)acetyl]-2-pentyl-1,3-thiazolidine-4-carboxylate?
methyl (2S,4R)-3-[2-(4-chlorophenoxy)acetyl]-2-pentyl-1,3-thiazolidine-4-carboxylate has a molecular weight of 385.91 g/mol, XLogP of 3.74, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-3-[2-(4-chlorophenoxy)acetyl]-2-pentyl-1,3-thiazolidine-4-carboxylate is sourced from PubChem (CID 93096262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).