2-[(2-methyl-1,3-thiazol-4-yl)methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione

C11H13N3O2S — CID 47015573

IUPAC2-[(2-methyl-1,3-thiazol-4-yl)methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
SMILESCc1nc(CN2C(=O)C3CCCN3C2=O)cs1
InChIInChI=1S/C11H13N3O2S/c1-7-12-8(6-17-7)5-14-10(15)9-3-2-4-13(9)11(14)16/h6,9H,2-5H2,1H3
InChIKeyDTFLVWAUKZBKBP-UHFFFAOYSA-N
MW251.31 g/mol
LogP1.38
Rot. Bonds2

About 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione

2-[(2-methyl-1,3-thiazol-4-yl)methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione (PubChem CID 47015573) has the molecular formula C11H13N3O2S and a molecular weight of 251.31 g/mol. Its IUPAC name is 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione.

Molecular Properties

Compound Name2-[(2-methyl-1,3-thiazol-4-yl)methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
PubChem CID47015573
Molecular FormulaC11H13N3O2S
Molecular Weight251.31 g/mol
Exact Mass251.07
IUPAC Name2-[(2-methyl-1,3-thiazol-4-yl)methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
SMILESCc1nc(CN2C(=O)C3CCCN3C2=O)cs1
InChIInChI=1S/C11H13N3O2S/c1-7-12-8(6-17-7)5-14-10(15)9-3-2-4-13(9)11(14)16/h6,9H,2-5H2,1H3
InChIKeyDTFLVWAUKZBKBP-UHFFFAOYSA-N
XLogP1.38
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 51.38
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 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
The IUPAC name of 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione (CID 47015573) is 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione.
What is the SMILES notation for 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
The canonical SMILES for 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione is Cc1nc(CN2C(=O)C3CCCN3C2=O)cs1.
What is the InChIKey of 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
The InChIKey is DTFLVWAUKZBKBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O2S/c1-7-12-8(6-17-7)5-14-10(15)9-3-2-4-13(9)11(14)16/h6,9H,2-5H2,1H3.
What are the key properties of 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
2-[(2-methyl-1,3-thiazol-4-yl)methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione has a molecular weight of 251.31 g/mol, XLogP of 1.38, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione is sourced from PubChem (CID 47015573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).