3-(3-phenylmethoxypropylsulfonyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid

C17H25NO5S2 — CID 114286011

IUPAC3-(3-phenylmethoxypropylsulfonyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid
SMILESCCCC1SCC(C(=O)O)N1S(=O)(=O)CCCOCc1ccccc1
InChIInChI=1S/C17H25NO5S2/c1-2-7-16-18(15(13-24-16)17(19)20)25(21,22)11-6-10-23-12-14-8-4-3-5-9-14/h3-5,8-9,15-16H,2,6-7,10-13H2,1H3,(H,19,20)
InChIKeyQMNJJCQKLVHZEU-UHFFFAOYSA-N
MW387.52 g/mol
LogP2.55
Rot. Bonds10

About 3-(3-phenylmethoxypropylsulfonyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid

3-(3-phenylmethoxypropylsulfonyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid (PubChem CID 114286011) has the molecular formula C17H25NO5S2 and a molecular weight of 387.52 g/mol. Its IUPAC name is 3-(3-phenylmethoxypropylsulfonyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name3-(3-phenylmethoxypropylsulfonyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid
PubChem CID114286011
Molecular FormulaC17H25NO5S2
Molecular Weight387.52 g/mol
Exact Mass387.12
IUPAC Name3-(3-phenylmethoxypropylsulfonyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid
SMILESCCCC1SCC(C(=O)O)N1S(=O)(=O)CCCOCc1ccccc1
InChIInChI=1S/C17H25NO5S2/c1-2-7-16-18(15(13-24-16)17(19)20)25(21,22)11-6-10-23-12-14-8-4-3-5-9-14/h3-5,8-9,15-16H,2,6-7,10-13H2,1H3,(H,19,20)
InChIKeyQMNJJCQKLVHZEU-UHFFFAOYSA-N
XLogP2.55
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.52
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-phenylmethoxycarbonyl-2-propyl-1,3-thiazolidine-4-carboxylic acid
CID 63792063
2-propyl-3-(trifluoromethylsulfonyl)-1,3-thiazolidine-4-carboxylic acid
CID 63779390
2-propyl-3-sulfamoyl-1,3-thiazolidine-4-carboxylic acid
CID 114958890
3-(1-methylpyrrol-3-yl)sulfonyl-2-propyl-1,3-thiazolidine-4-carboxylic acid
CID 63780089
3-(5-methylthiophen-2-yl)sulfonyl-2-propyl-1,3-thiazolidine-4-carboxylic acid
CID 63780623
3-(3-phenylpropanoyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid
CID 63791346
3-benzoyl-2-propyl-1,3-thiazolidine-4-carboxylic acid
CID 42744256
2-ethyl-3-ethylsulfonyl-1,3-thiazolidine-4-carboxylic acid
CID 63781857
3-[methyl(propan-2-yl)sulfamoyl]-2-propyl-1,3-thiazolidine-4-carboxylic acid
CID 63779570
acetic acid;butoxymethylbenzene
CID 139463153
3-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]-2-propyl-1,3-thiazolidine-4-carboxylic acid
CID 103414252
3-[2-(3-fluorophenyl)acetyl]-2-propyl-1,3-thiazolidine-4-carboxylic acid
CID 63792230

Frequently Asked Questions

What is the IUPAC name of 3-(3-phenylmethoxypropylsulfonyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 3-(3-phenylmethoxypropylsulfonyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid (CID 114286011) is 3-(3-phenylmethoxypropylsulfonyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 3-(3-phenylmethoxypropylsulfonyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 3-(3-phenylmethoxypropylsulfonyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid is CCCC1SCC(C(=O)O)N1S(=O)(=O)CCCOCc1ccccc1.
What is the InChIKey of 3-(3-phenylmethoxypropylsulfonyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is QMNJJCQKLVHZEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO5S2/c1-2-7-16-18(15(13-24-16)17(19)20)25(21,22)11-6-10-23-12-14-8-4-3-5-9-14/h3-5,8-9,15-16H,2,6-7,10-13H2,1H3,(H,19,20).
What are the key properties of 3-(3-phenylmethoxypropylsulfonyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid?
3-(3-phenylmethoxypropylsulfonyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 387.52 g/mol, XLogP of 2.55, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-phenylmethoxypropylsulfonyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 114286011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).