3-(3-chloropropanoyl)-2-(4-phenylmethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid

C20H20ClNO4S — CID 42728854

IUPAC3-(3-chloropropanoyl)-2-(4-phenylmethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
SMILESO=C(O)C1CSC(c2ccc(OCc3ccccc3)cc2)N1C(=O)CCCl
InChIInChI=1S/C20H20ClNO4S/c21-11-10-18(23)22-17(20(24)25)13-27-19(22)15-6-8-16(9-7-15)26-12-14-4-2-1-3-5-14/h1-9,17,19H,10-13H2,(H,24,25)
InChIKeyQUSHCOYFCBTKIC-UHFFFAOYSA-N
MW405.90 g/mol
LogP3.92
Rot. Bonds7

About 3-(3-chloropropanoyl)-2-(4-phenylmethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid

3-(3-chloropropanoyl)-2-(4-phenylmethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid (PubChem CID 42728854) has the molecular formula C20H20ClNO4S and a molecular weight of 405.90 g/mol. Its IUPAC name is 3-(3-chloropropanoyl)-2-(4-phenylmethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name3-(3-chloropropanoyl)-2-(4-phenylmethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
PubChem CID42728854
Molecular FormulaC20H20ClNO4S
Molecular Weight405.90 g/mol
Exact Mass405.08
IUPAC Name3-(3-chloropropanoyl)-2-(4-phenylmethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
SMILESO=C(O)C1CSC(c2ccc(OCc3ccccc3)cc2)N1C(=O)CCCl
InChIInChI=1S/C20H20ClNO4S/c21-11-10-18(23)22-17(20(24)25)13-27-19(22)15-6-8-16(9-7-15)26-12-14-4-2-1-3-5-14/h1-9,17,19H,10-13H2,(H,24,25)
InChIKeyQUSHCOYFCBTKIC-UHFFFAOYSA-N
XLogP3.92
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.90
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-phenylmethoxyphenyl)-3-propanoyl-1,3-thiazolidine-4-carboxylic acid
CID 42728839
(4R)-3-(3-benzoylsulfanylpropanoyl)-2-(3-phenylmethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 12812637
2-(3-methoxy-4-phenylmethoxyphenyl)-3-(2-phenylmethoxyacetyl)-1,3-thiazolidine-4-carboxylic acid
CID 42729302
(4R)-2-phenyl-3-[2-(phenylmethoxycarbonylamino)acetyl]-1,3-thiazolidine-4-carboxylic acid
CID 70156663
(4R)-3-acetyl-2-(4-ethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 23877584
3-(3,3-dimethylbutanoyl)-2-(3-methoxy-4-phenylmethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 42729292
3-(3-cyclopentylpropanoyl)-2-phenyl-1,3-thiazolidine-4-carboxylic acid
CID 42728472
3-benzyl-2-(4-methoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 141031782
3-(4-butoxybenzoyl)-2-phenyl-1,3-thiazolidine-4-carboxylic acid
CID 42728488
3-benzoyl-N-(3,4-dimethylphenyl)-2-(4-phenylmethoxyphenyl)-1,3-thiazolidine-4-carboxamide
CID 3335889
2-methyl-3-(4-phenoxybutanoyl)-1,3-thiazolidine-4-carboxylic acid
CID 63792319
1-[(2R)-2-(4-phenylmethoxyphenyl)-1,3-thiazolidin-3-yl]pentan-1-one
CID 7263286

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloropropanoyl)-2-(4-phenylmethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 3-(3-chloropropanoyl)-2-(4-phenylmethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid (CID 42728854) is 3-(3-chloropropanoyl)-2-(4-phenylmethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 3-(3-chloropropanoyl)-2-(4-phenylmethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 3-(3-chloropropanoyl)-2-(4-phenylmethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid is O=C(O)C1CSC(c2ccc(OCc3ccccc3)cc2)N1C(=O)CCCl.
What is the InChIKey of 3-(3-chloropropanoyl)-2-(4-phenylmethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is QUSHCOYFCBTKIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClNO4S/c21-11-10-18(23)22-17(20(24)25)13-27-19(22)15-6-8-16(9-7-15)26-12-14-4-2-1-3-5-14/h1-9,17,19H,10-13H2,(H,24,25).
What are the key properties of 3-(3-chloropropanoyl)-2-(4-phenylmethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid?
3-(3-chloropropanoyl)-2-(4-phenylmethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 405.90 g/mol, XLogP of 3.92, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloropropanoyl)-2-(4-phenylmethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 42728854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).