3-(4-chloro-1-ethylpyrrole-2-carbonyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid

C14H19ClN2O3S — CID 63779447

IUPAC3-(4-chloro-1-ethylpyrrole-2-carbonyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid
SMILESCCn1cc(Cl)cc1C(=O)N1C(C(=O)O)CSC1C(C)C
InChIInChI=1S/C14H19ClN2O3S/c1-4-16-6-9(15)5-10(16)12(18)17-11(14(19)20)7-21-13(17)8(2)3/h5-6,8,11,13H,4,7H2,1-3H3,(H,19,20)
InChIKeyBQPUCMHQTBBTOS-UHFFFAOYSA-N
MW330.84 g/mol
LogP2.79
Rot. Bonds4

About 3-(4-chloro-1-ethylpyrrole-2-carbonyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid

3-(4-chloro-1-ethylpyrrole-2-carbonyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid (PubChem CID 63779447) has the molecular formula C14H19ClN2O3S and a molecular weight of 330.84 g/mol. Its IUPAC name is 3-(4-chloro-1-ethylpyrrole-2-carbonyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name3-(4-chloro-1-ethylpyrrole-2-carbonyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid
PubChem CID63779447
Molecular FormulaC14H19ClN2O3S
Molecular Weight330.84 g/mol
Exact Mass330.08
IUPAC Name3-(4-chloro-1-ethylpyrrole-2-carbonyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid
SMILESCCn1cc(Cl)cc1C(=O)N1C(C(=O)O)CSC1C(C)C
InChIInChI=1S/C14H19ClN2O3S/c1-4-16-6-9(15)5-10(16)12(18)17-11(14(19)20)7-21-13(17)8(2)3/h5-6,8,11,13H,4,7H2,1-3H3,(H,19,20)
InChIKeyBQPUCMHQTBBTOS-UHFFFAOYSA-N
XLogP2.79
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.84
LogP ≤ 52.79
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-ethylpyrrole-2-carbonyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 3-(4-chloro-1-ethylpyrrole-2-carbonyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid (CID 63779447) is 3-(4-chloro-1-ethylpyrrole-2-carbonyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 3-(4-chloro-1-ethylpyrrole-2-carbonyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 3-(4-chloro-1-ethylpyrrole-2-carbonyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid is CCn1cc(Cl)cc1C(=O)N1C(C(=O)O)CSC1C(C)C.
What is the InChIKey of 3-(4-chloro-1-ethylpyrrole-2-carbonyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is BQPUCMHQTBBTOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O3S/c1-4-16-6-9(15)5-10(16)12(18)17-11(14(19)20)7-21-13(17)8(2)3/h5-6,8,11,13H,4,7H2,1-3H3,(H,19,20).
What are the key properties of 3-(4-chloro-1-ethylpyrrole-2-carbonyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid?
3-(4-chloro-1-ethylpyrrole-2-carbonyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 330.84 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-1-ethylpyrrole-2-carbonyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 63779447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).