3-(1-methylpyrrol-3-yl)sulfonyl-2-propyl-1,3-thiazolidine-4-carboxylic acid

C12H18N2O4S2 — CID 63780089

IUPAC3-(1-methylpyrrol-3-yl)sulfonyl-2-propyl-1,3-thiazolidine-4-carboxylic acid
SMILESCCCC1SCC(C(=O)O)N1S(=O)(=O)c1ccn(C)c1
InChIInChI=1S/C12H18N2O4S2/c1-3-4-11-14(10(8-19-11)12(15)16)20(17,18)9-5-6-13(2)7-9/h5-7,10-11H,3-4,8H2,1-2H3,(H,15,16)
InChIKeyJCFVRSWRMPASPB-UHFFFAOYSA-N
MW318.42 g/mol
LogP1.34
Rot. Bonds5

About 3-(1-methylpyrrol-3-yl)sulfonyl-2-propyl-1,3-thiazolidine-4-carboxylic acid

3-(1-methylpyrrol-3-yl)sulfonyl-2-propyl-1,3-thiazolidine-4-carboxylic acid (PubChem CID 63780089) has the molecular formula C12H18N2O4S2 and a molecular weight of 318.42 g/mol. Its IUPAC name is 3-(1-methylpyrrol-3-yl)sulfonyl-2-propyl-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name3-(1-methylpyrrol-3-yl)sulfonyl-2-propyl-1,3-thiazolidine-4-carboxylic acid
PubChem CID63780089
Molecular FormulaC12H18N2O4S2
Molecular Weight318.42 g/mol
Exact Mass318.07
IUPAC Name3-(1-methylpyrrol-3-yl)sulfonyl-2-propyl-1,3-thiazolidine-4-carboxylic acid
SMILESCCCC1SCC(C(=O)O)N1S(=O)(=O)c1ccn(C)c1
InChIInChI=1S/C12H18N2O4S2/c1-3-4-11-14(10(8-19-11)12(15)16)20(17,18)9-5-6-13(2)7-9/h5-7,10-11H,3-4,8H2,1-2H3,(H,15,16)
InChIKeyJCFVRSWRMPASPB-UHFFFAOYSA-N
XLogP1.34
TPSA79.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(1-methylpyrrol-3-yl)sulfonyl-2-propyl-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 3-(1-methylpyrrol-3-yl)sulfonyl-2-propyl-1,3-thiazolidine-4-carboxylic acid (CID 63780089) is 3-(1-methylpyrrol-3-yl)sulfonyl-2-propyl-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 3-(1-methylpyrrol-3-yl)sulfonyl-2-propyl-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 3-(1-methylpyrrol-3-yl)sulfonyl-2-propyl-1,3-thiazolidine-4-carboxylic acid is CCCC1SCC(C(=O)O)N1S(=O)(=O)c1ccn(C)c1.
What is the InChIKey of 3-(1-methylpyrrol-3-yl)sulfonyl-2-propyl-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is JCFVRSWRMPASPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4S2/c1-3-4-11-14(10(8-19-11)12(15)16)20(17,18)9-5-6-13(2)7-9/h5-7,10-11H,3-4,8H2,1-2H3,(H,15,16).
What are the key properties of 3-(1-methylpyrrol-3-yl)sulfonyl-2-propyl-1,3-thiazolidine-4-carboxylic acid?
3-(1-methylpyrrol-3-yl)sulfonyl-2-propyl-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 318.42 g/mol, XLogP of 1.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylpyrrol-3-yl)sulfonyl-2-propyl-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 63780089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).