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

C11H13ClN2O3S — CID 61144463

IUPAC(4R)-3-(4-chloro-1-ethylpyrrole-2-carbonyl)-1,3-thiazolidine-4-carboxylic acid
SMILESCCn1cc(Cl)cc1C(=O)N1CSC[C@H]1C(=O)O
InChIInChI=1S/C11H13ClN2O3S/c1-2-13-4-7(12)3-8(13)10(15)14-6-18-5-9(14)11(16)17/h3-4,9H,2,5-6H2,1H3,(H,16,17)/t9-/m0/s1
InChIKeyBUTAIWCRQYGEAR-VIFPVBQESA-N
MW288.76 g/mol
LogP1.76
Rot. Bonds3

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

(4R)-3-(4-chloro-1-ethylpyrrole-2-carbonyl)-1,3-thiazolidine-4-carboxylic acid (PubChem CID 61144463) has the molecular formula C11H13ClN2O3S and a molecular weight of 288.76 g/mol. Its IUPAC name is (4R)-3-(4-chloro-1-ethylpyrrole-2-carbonyl)-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name(4R)-3-(4-chloro-1-ethylpyrrole-2-carbonyl)-1,3-thiazolidine-4-carboxylic acid
PubChem CID61144463
Molecular FormulaC11H13ClN2O3S
Molecular Weight288.76 g/mol
Exact Mass288.03
IUPAC Name(4R)-3-(4-chloro-1-ethylpyrrole-2-carbonyl)-1,3-thiazolidine-4-carboxylic acid
SMILESCCn1cc(Cl)cc1C(=O)N1CSC[C@H]1C(=O)O
InChIInChI=1S/C11H13ClN2O3S/c1-2-13-4-7(12)3-8(13)10(15)14-6-18-5-9(14)11(16)17/h3-4,9H,2,5-6H2,1H3,(H,16,17)/t9-/m0/s1
InChIKeyBUTAIWCRQYGEAR-VIFPVBQESA-N
XLogP1.76
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.76
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R,4R)-1-(4-chloro-1-ethylpyrrole-2-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 79001014
3-(4-chloro-1-ethylpyrrole-2-carbonyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid
CID 63779447
1-(4-chloro-1-ethylpyrrole-2-carbonyl)-4-methylpyrrolidine-3-carboxylic acid
CID 63721380
3-(3,5-dibromobenzoyl)-1,3-thiazolidine-4-carboxylic acid
CID 107971194
3-(5-chloro-2-methylbenzoyl)-1,3-thiazolidine-4-carboxylic acid
CID 82880621
3-(2-methylpyrazole-3-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 43664825
(4R)-3-(4-chloro-1H-pyrrole-2-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 28742100
3-(3-ethyl-1-methylpyrazole-4-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 102810088
2-[4-(4-chloro-1-ethylpyrrole-2-carbonyl)piperazin-1-yl]-2-oxoacetic acid
CID 154769677
(4R)-3-(3-ethylthiophene-2-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 61389230
(4R)-3-(3,5-dichloro-4-methoxybenzoyl)-1,3-thiazolidine-4-carboxylic acid
CID 61144844
(4R)-3-(2-chloro-5-hydroxybenzoyl)-1,3-thiazolidine-4-carboxylic acid
CID 106500237

Frequently Asked Questions

What is the IUPAC name of (4R)-3-(4-chloro-1-ethylpyrrole-2-carbonyl)-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of (4R)-3-(4-chloro-1-ethylpyrrole-2-carbonyl)-1,3-thiazolidine-4-carboxylic acid (CID 61144463) is (4R)-3-(4-chloro-1-ethylpyrrole-2-carbonyl)-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for (4R)-3-(4-chloro-1-ethylpyrrole-2-carbonyl)-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for (4R)-3-(4-chloro-1-ethylpyrrole-2-carbonyl)-1,3-thiazolidine-4-carboxylic acid is CCn1cc(Cl)cc1C(=O)N1CSC[C@H]1C(=O)O.
What is the InChIKey of (4R)-3-(4-chloro-1-ethylpyrrole-2-carbonyl)-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is BUTAIWCRQYGEAR-VIFPVBQESA-N. The full InChI is InChI=1S/C11H13ClN2O3S/c1-2-13-4-7(12)3-8(13)10(15)14-6-18-5-9(14)11(16)17/h3-4,9H,2,5-6H2,1H3,(H,16,17)/t9-/m0/s1.
What are the key properties of (4R)-3-(4-chloro-1-ethylpyrrole-2-carbonyl)-1,3-thiazolidine-4-carboxylic acid?
(4R)-3-(4-chloro-1-ethylpyrrole-2-carbonyl)-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 288.76 g/mol, XLogP of 1.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3-(4-chloro-1-ethylpyrrole-2-carbonyl)-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 61144463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).