3-(4-chloro-1-propan-2-ylpyrrole-2-carbonyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid

C13H17ClN2O3S — CID 63791263

IUPAC3-(4-chloro-1-propan-2-ylpyrrole-2-carbonyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid
SMILESCC1SCC(C(=O)O)N1C(=O)c1cc(Cl)cn1C(C)C
InChIInChI=1S/C13H17ClN2O3S/c1-7(2)15-5-9(14)4-10(15)12(17)16-8(3)20-6-11(16)13(18)19/h4-5,7-8,11H,6H2,1-3H3,(H,18,19)
InChIKeySIXIFBRSPPDRKQ-UHFFFAOYSA-N
MW316.81 g/mol
LogP2.71
Rot. Bonds3

About 3-(4-chloro-1-propan-2-ylpyrrole-2-carbonyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid

3-(4-chloro-1-propan-2-ylpyrrole-2-carbonyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid (PubChem CID 63791263) has the molecular formula C13H17ClN2O3S and a molecular weight of 316.81 g/mol. Its IUPAC name is 3-(4-chloro-1-propan-2-ylpyrrole-2-carbonyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name3-(4-chloro-1-propan-2-ylpyrrole-2-carbonyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid
PubChem CID63791263
Molecular FormulaC13H17ClN2O3S
Molecular Weight316.81 g/mol
Exact Mass316.06
IUPAC Name3-(4-chloro-1-propan-2-ylpyrrole-2-carbonyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid
SMILESCC1SCC(C(=O)O)N1C(=O)c1cc(Cl)cn1C(C)C
InChIInChI=1S/C13H17ClN2O3S/c1-7(2)15-5-9(14)4-10(15)12(17)16-8(3)20-6-11(16)13(18)19/h4-5,7-8,11H,6H2,1-3H3,(H,18,19)
InChIKeySIXIFBRSPPDRKQ-UHFFFAOYSA-N
XLogP2.71
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.81
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-1-propan-2-ylpyrrole-2-carbonyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 3-(4-chloro-1-propan-2-ylpyrrole-2-carbonyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid (CID 63791263) is 3-(4-chloro-1-propan-2-ylpyrrole-2-carbonyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 3-(4-chloro-1-propan-2-ylpyrrole-2-carbonyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 3-(4-chloro-1-propan-2-ylpyrrole-2-carbonyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid is CC1SCC(C(=O)O)N1C(=O)c1cc(Cl)cn1C(C)C.
What is the InChIKey of 3-(4-chloro-1-propan-2-ylpyrrole-2-carbonyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is SIXIFBRSPPDRKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O3S/c1-7(2)15-5-9(14)4-10(15)12(17)16-8(3)20-6-11(16)13(18)19/h4-5,7-8,11H,6H2,1-3H3,(H,18,19).
What are the key properties of 3-(4-chloro-1-propan-2-ylpyrrole-2-carbonyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid?
3-(4-chloro-1-propan-2-ylpyrrole-2-carbonyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 316.81 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-1-propan-2-ylpyrrole-2-carbonyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 63791263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).