7a-ethyl-2-[[2-(2-methylpropyl)-1,3-thiazol-5-yl]methyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione

C16H23N3O2S — CID 75447191

IUPAC7a-ethyl-2-[[2-(2-methylpropyl)-1,3-thiazol-5-yl]methyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione
SMILESCCC12CCCN1C(=O)N(Cc1cnc(CC(C)C)s1)C2=O
InChIInChI=1S/C16H23N3O2S/c1-4-16-6-5-7-19(16)15(21)18(14(16)20)10-12-9-17-13(22-12)8-11(2)3/h9,11H,4-8,10H2,1-3H3
InChIKeyYELNUYIMUPRDQQ-UHFFFAOYSA-N
MW321.45 g/mol
LogP3.05
Rot. Bonds5

About 7a-ethyl-2-[[2-(2-methylpropyl)-1,3-thiazol-5-yl]methyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione

7a-ethyl-2-[[2-(2-methylpropyl)-1,3-thiazol-5-yl]methyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione (PubChem CID 75447191) has the molecular formula C16H23N3O2S and a molecular weight of 321.45 g/mol. Its IUPAC name is 7a-ethyl-2-[[2-(2-methylpropyl)-1,3-thiazol-5-yl]methyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione.

Molecular Properties

Compound Name7a-ethyl-2-[[2-(2-methylpropyl)-1,3-thiazol-5-yl]methyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione
PubChem CID75447191
Molecular FormulaC16H23N3O2S
Molecular Weight321.45 g/mol
Exact Mass321.15
IUPAC Name7a-ethyl-2-[[2-(2-methylpropyl)-1,3-thiazol-5-yl]methyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione
SMILESCCC12CCCN1C(=O)N(Cc1cnc(CC(C)C)s1)C2=O
InChIInChI=1S/C16H23N3O2S/c1-4-16-6-5-7-19(16)15(21)18(14(16)20)10-12-9-17-13(22-12)8-11(2)3/h9,11H,4-8,10H2,1-3H3
InChIKeyYELNUYIMUPRDQQ-UHFFFAOYSA-N
XLogP3.05
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.45
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7a-ethyl-2-[[2-(2-methylpropyl)-1,3-thiazol-5-yl]methyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione?
The IUPAC name of 7a-ethyl-2-[[2-(2-methylpropyl)-1,3-thiazol-5-yl]methyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione (CID 75447191) is 7a-ethyl-2-[[2-(2-methylpropyl)-1,3-thiazol-5-yl]methyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione.
What is the SMILES notation for 7a-ethyl-2-[[2-(2-methylpropyl)-1,3-thiazol-5-yl]methyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione?
The canonical SMILES for 7a-ethyl-2-[[2-(2-methylpropyl)-1,3-thiazol-5-yl]methyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione is CCC12CCCN1C(=O)N(Cc1cnc(CC(C)C)s1)C2=O.
What is the InChIKey of 7a-ethyl-2-[[2-(2-methylpropyl)-1,3-thiazol-5-yl]methyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione?
The InChIKey is YELNUYIMUPRDQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2S/c1-4-16-6-5-7-19(16)15(21)18(14(16)20)10-12-9-17-13(22-12)8-11(2)3/h9,11H,4-8,10H2,1-3H3.
What are the key properties of 7a-ethyl-2-[[2-(2-methylpropyl)-1,3-thiazol-5-yl]methyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione?
7a-ethyl-2-[[2-(2-methylpropyl)-1,3-thiazol-5-yl]methyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione has a molecular weight of 321.45 g/mol, XLogP of 3.05, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7a-ethyl-2-[[2-(2-methylpropyl)-1,3-thiazol-5-yl]methyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione is sourced from PubChem (CID 75447191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).