2-[(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid

C13H14N2O4S — CID 103979306

IUPAC2-[(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(CN2C(=O)C3CCCC3C2=O)sc1C(=O)O
InChIInChI=1S/C13H14N2O4S/c1-6-10(13(18)19)20-9(14-6)5-15-11(16)7-3-2-4-8(7)12(15)17/h7-8H,2-5H2,1H3,(H,18,19)
InChIKeyBCXMHLLRUYGXOW-UHFFFAOYSA-N
MW294.33 g/mol
LogP1.43
Rot. Bonds3

About 2-[(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid

2-[(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 103979306) has the molecular formula C13H14N2O4S and a molecular weight of 294.33 g/mol. Its IUPAC name is 2-[(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID103979306
Molecular FormulaC13H14N2O4S
Molecular Weight294.33 g/mol
Exact Mass294.07
IUPAC Name2-[(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(CN2C(=O)C3CCCC3C2=O)sc1C(=O)O
InChIInChI=1S/C13H14N2O4S/c1-6-10(13(18)19)20-9(14-6)5-15-11(16)7-3-2-4-8(7)12(15)17/h7-8H,2-5H2,1H3,(H,18,19)
InChIKeyBCXMHLLRUYGXOW-UHFFFAOYSA-N
XLogP1.43
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid (CID 103979306) is 2-[(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid is Cc1nc(CN2C(=O)C3CCCC3C2=O)sc1C(=O)O.
What is the InChIKey of 2-[(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is BCXMHLLRUYGXOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4S/c1-6-10(13(18)19)20-9(14-6)5-15-11(16)7-3-2-4-8(7)12(15)17/h7-8H,2-5H2,1H3,(H,18,19).
What are the key properties of 2-[(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
2-[(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 294.33 g/mol, XLogP of 1.43, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 103979306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).