3-(3-phenoxypropylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid

C14H18N2O4S — CID 62379863

IUPAC3-(3-phenoxypropylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid
SMILESO=C(O)C1CSCN1C(=O)NCCCOc1ccccc1
InChIInChI=1S/C14H18N2O4S/c17-13(18)12-9-21-10-16(12)14(19)15-7-4-8-20-11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10H2,(H,15,19)(H,17,18)
InChIKeyWHRKFQAKLQLFNF-UHFFFAOYSA-N
MW310.37 g/mol
LogP1.62
Rot. Bonds6

About 3-(3-phenoxypropylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid

3-(3-phenoxypropylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid (PubChem CID 62379863) has the molecular formula C14H18N2O4S and a molecular weight of 310.37 g/mol. Its IUPAC name is 3-(3-phenoxypropylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name3-(3-phenoxypropylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid
PubChem CID62379863
Molecular FormulaC14H18N2O4S
Molecular Weight310.37 g/mol
Exact Mass310.10
IUPAC Name3-(3-phenoxypropylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid
SMILESO=C(O)C1CSCN1C(=O)NCCCOc1ccccc1
InChIInChI=1S/C14H18N2O4S/c17-13(18)12-9-21-10-16(12)14(19)15-7-4-8-20-11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10H2,(H,15,19)(H,17,18)
InChIKeyWHRKFQAKLQLFNF-UHFFFAOYSA-N
XLogP1.62
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.37
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2-phenoxyacetyl)-1,3-thiazolidine-4-carboxylic acid
CID 24700572
(4R)-3-(2-pyridin-3-ylethylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid
CID 61203852
(4R)-3-(4-methylpentylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid
CID 63003765
(4R)-3-(hex-5-ynylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid
CID 106216192
(4R)-3-[(2-fluorophenyl)methylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 61189858
(4R)-3-[2-(3-methylphenyl)ethylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 62315406
(4R)-3-[3-(methanesulfonamido)propylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 106340340
(4R)-3-(7-methyloctylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid
CID 107817207
(4R)-3-(pyridin-3-ylmethylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid
CID 61200404
(4R)-3-(2-cyclopentylethylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid
CID 61205759
(4R)-3-[2-[methyl(propan-2-yl)amino]ethylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 62635329
3-[(3-chlorophenyl)methylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 62533279

Frequently Asked Questions

What is the IUPAC name of 3-(3-phenoxypropylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 3-(3-phenoxypropylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid (CID 62379863) is 3-(3-phenoxypropylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 3-(3-phenoxypropylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 3-(3-phenoxypropylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid is O=C(O)C1CSCN1C(=O)NCCCOc1ccccc1.
What is the InChIKey of 3-(3-phenoxypropylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is WHRKFQAKLQLFNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4S/c17-13(18)12-9-21-10-16(12)14(19)15-7-4-8-20-11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10H2,(H,15,19)(H,17,18).
What are the key properties of 3-(3-phenoxypropylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid?
3-(3-phenoxypropylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 310.37 g/mol, XLogP of 1.62, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-phenoxypropylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 62379863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).