2-(4-methyl-1,3-thiazole-5-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid

C13H16N2O3S — CID 102891144

IUPAC2-(4-methyl-1,3-thiazole-5-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
SMILESCc1ncsc1C(=O)N1CC2CCCC2C1C(=O)O
InChIInChI=1S/C13H16N2O3S/c1-7-11(19-6-14-7)12(16)15-5-8-3-2-4-9(8)10(15)13(17)18/h6,8-10H,2-5H2,1H3,(H,17,18)
InChIKeyZONNYRAQFMLFID-UHFFFAOYSA-N
MW280.35 g/mol
LogP1.78
Rot. Bonds2

About 2-(4-methyl-1,3-thiazole-5-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid

2-(4-methyl-1,3-thiazole-5-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid (PubChem CID 102891144) has the molecular formula C13H16N2O3S and a molecular weight of 280.35 g/mol. Its IUPAC name is 2-(4-methyl-1,3-thiazole-5-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name2-(4-methyl-1,3-thiazole-5-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
PubChem CID102891144
Molecular FormulaC13H16N2O3S
Molecular Weight280.35 g/mol
Exact Mass280.09
IUPAC Name2-(4-methyl-1,3-thiazole-5-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
SMILESCc1ncsc1C(=O)N1CC2CCCC2C1C(=O)O
InChIInChI=1S/C13H16N2O3S/c1-7-11(19-6-14-7)12(16)15-5-8-3-2-4-9(8)10(15)13(17)18/h6,8-10H,2-5H2,1H3,(H,17,18)
InChIKeyZONNYRAQFMLFID-UHFFFAOYSA-N
XLogP1.78
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-1,3-thiazole-5-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
The IUPAC name of 2-(4-methyl-1,3-thiazole-5-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid (CID 102891144) is 2-(4-methyl-1,3-thiazole-5-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid.
What is the SMILES notation for 2-(4-methyl-1,3-thiazole-5-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
The canonical SMILES for 2-(4-methyl-1,3-thiazole-5-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid is Cc1ncsc1C(=O)N1CC2CCCC2C1C(=O)O.
What is the InChIKey of 2-(4-methyl-1,3-thiazole-5-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
The InChIKey is ZONNYRAQFMLFID-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3S/c1-7-11(19-6-14-7)12(16)15-5-8-3-2-4-9(8)10(15)13(17)18/h6,8-10H,2-5H2,1H3,(H,17,18).
What are the key properties of 2-(4-methyl-1,3-thiazole-5-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
2-(4-methyl-1,3-thiazole-5-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid has a molecular weight of 280.35 g/mol, XLogP of 1.78, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-1,3-thiazole-5-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 102891144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).