4-methyl-1-(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)pyrrolidine-3-carboxylic acid

C14H14N2O3S2 — CID 63720117

IUPAC4-methyl-1-(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)pyrrolidine-3-carboxylic acid
SMILESCC1CN(C(=O)c2csc(-c3cccs3)n2)CC1C(=O)O
InChIInChI=1S/C14H14N2O3S2/c1-8-5-16(6-9(8)14(18)19)13(17)10-7-21-12(15-10)11-3-2-4-20-11/h2-4,7-9H,5-6H2,1H3,(H,18,19)
InChIKeyGCODXCBPEASQOU-UHFFFAOYSA-N
MW322.41 g/mol
LogP2.66
Rot. Bonds3

About 4-methyl-1-(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)pyrrolidine-3-carboxylic acid

4-methyl-1-(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)pyrrolidine-3-carboxylic acid (PubChem CID 63720117) has the molecular formula C14H14N2O3S2 and a molecular weight of 322.41 g/mol. Its IUPAC name is 4-methyl-1-(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name4-methyl-1-(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)pyrrolidine-3-carboxylic acid
PubChem CID63720117
Molecular FormulaC14H14N2O3S2
Molecular Weight322.41 g/mol
Exact Mass322.04
IUPAC Name4-methyl-1-(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)pyrrolidine-3-carboxylic acid
SMILESCC1CN(C(=O)c2csc(-c3cccs3)n2)CC1C(=O)O
InChIInChI=1S/C14H14N2O3S2/c1-8-5-16(6-9(8)14(18)19)13(17)10-7-21-12(15-10)11-3-2-4-20-11/h2-4,7-9H,5-6H2,1H3,(H,18,19)
InChIKeyGCODXCBPEASQOU-UHFFFAOYSA-N
XLogP2.66
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R,3R)-2-methyl-1-(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)piperidine-3-carboxylic acid
CID 122116190
phenyl-[4-(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)piperazin-1-yl]methanone
CID 78813030
[(3S)-3-hydroxypiperidin-1-yl]-(2-thiophen-2-yl-1,3-thiazol-4-yl)methanone
CID 107224496
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(2-thiophen-2-yl-1,3-thiazol-4-yl)methanone;dihydrochloride
CID 120745042
(2R,4R)-4-hydroxy-1-(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 79000253
[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-(2-thiophen-2-yl-1,3-thiazol-4-yl)methanone
CID 56745375
[4-(methylaminomethyl)piperidin-1-yl]-(2-thiophen-2-yl-1,3-thiazol-4-yl)methanone
CID 119546783
(2,3-dimethylpiperazin-1-yl)-(2-thiophen-2-yl-1,3-thiazol-4-yl)methanone
CID 120569866
piperidin-1-yl-[1-(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)piperidin-4-yl]methanone
CID 55438799
[3-(2-hydroxyethyl)piperidin-1-yl]-(2-thiophen-2-yl-1,3-thiazol-4-yl)methanone
CID 62357457
ethyl 1-(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)piperidine-4-carboxylate
CID 35512800
[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-(2-thiophen-2-yl-1,3-thiazol-4-yl)methanone
CID 81208179

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 4-methyl-1-(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)pyrrolidine-3-carboxylic acid (CID 63720117) is 4-methyl-1-(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 4-methyl-1-(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 4-methyl-1-(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)pyrrolidine-3-carboxylic acid is CC1CN(C(=O)c2csc(-c3cccs3)n2)CC1C(=O)O.
What is the InChIKey of 4-methyl-1-(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)pyrrolidine-3-carboxylic acid?
The InChIKey is GCODXCBPEASQOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3S2/c1-8-5-16(6-9(8)14(18)19)13(17)10-7-21-12(15-10)11-3-2-4-20-11/h2-4,7-9H,5-6H2,1H3,(H,18,19).
What are the key properties of 4-methyl-1-(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)pyrrolidine-3-carboxylic acid?
4-methyl-1-(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)pyrrolidine-3-carboxylic acid has a molecular weight of 322.41 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63720117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).