5-ethyl-2-[(2-hydrazinyl-1,3-thiazol-5-yl)methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione

C13H18N4O2S — CID 114513983

IUPAC5-ethyl-2-[(2-hydrazinyl-1,3-thiazol-5-yl)methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
SMILESCCC1CC2C(=O)N(Cc3cnc(NN)s3)C(=O)C2C1
InChIInChI=1S/C13H18N4O2S/c1-2-7-3-9-10(4-7)12(19)17(11(9)18)6-8-5-15-13(16-14)20-8/h5,7,9-10H,2-4,6,14H2,1H3,(H,15,16)
InChIKeyNDWPOHARLXWOKS-UHFFFAOYSA-N
MW294.38 g/mol
LogP1.35
Rot. Bonds4

About 5-ethyl-2-[(2-hydrazinyl-1,3-thiazol-5-yl)methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione

5-ethyl-2-[(2-hydrazinyl-1,3-thiazol-5-yl)methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione (PubChem CID 114513983) has the molecular formula C13H18N4O2S and a molecular weight of 294.38 g/mol. Its IUPAC name is 5-ethyl-2-[(2-hydrazinyl-1,3-thiazol-5-yl)methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione.

Molecular Properties

Compound Name5-ethyl-2-[(2-hydrazinyl-1,3-thiazol-5-yl)methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
PubChem CID114513983
Molecular FormulaC13H18N4O2S
Molecular Weight294.38 g/mol
Exact Mass294.12
IUPAC Name5-ethyl-2-[(2-hydrazinyl-1,3-thiazol-5-yl)methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
SMILESCCC1CC2C(=O)N(Cc3cnc(NN)s3)C(=O)C2C1
InChIInChI=1S/C13H18N4O2S/c1-2-7-3-9-10(4-7)12(19)17(11(9)18)6-8-5-15-13(16-14)20-8/h5,7,9-10H,2-4,6,14H2,1H3,(H,15,16)
InChIKeyNDWPOHARLXWOKS-UHFFFAOYSA-N
XLogP1.35
TPSA88.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-2-[(2-hydrazinyl-1,3-thiazol-5-yl)methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
The IUPAC name of 5-ethyl-2-[(2-hydrazinyl-1,3-thiazol-5-yl)methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione (CID 114513983) is 5-ethyl-2-[(2-hydrazinyl-1,3-thiazol-5-yl)methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione.
What is the SMILES notation for 5-ethyl-2-[(2-hydrazinyl-1,3-thiazol-5-yl)methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
The canonical SMILES for 5-ethyl-2-[(2-hydrazinyl-1,3-thiazol-5-yl)methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione is CCC1CC2C(=O)N(Cc3cnc(NN)s3)C(=O)C2C1.
What is the InChIKey of 5-ethyl-2-[(2-hydrazinyl-1,3-thiazol-5-yl)methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
The InChIKey is NDWPOHARLXWOKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2S/c1-2-7-3-9-10(4-7)12(19)17(11(9)18)6-8-5-15-13(16-14)20-8/h5,7,9-10H,2-4,6,14H2,1H3,(H,15,16).
What are the key properties of 5-ethyl-2-[(2-hydrazinyl-1,3-thiazol-5-yl)methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
5-ethyl-2-[(2-hydrazinyl-1,3-thiazol-5-yl)methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione has a molecular weight of 294.38 g/mol, XLogP of 1.35, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2-[(2-hydrazinyl-1,3-thiazol-5-yl)methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione is sourced from PubChem (CID 114513983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).