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

C14H19N3O2S — CID 47077520

IUPAC2-[(2-butyl-1,3-thiazol-4-yl)methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
SMILESCCCCc1nc(CN2C(=O)C3CCCN3C2=O)cs1
InChIInChI=1S/C14H19N3O2S/c1-2-3-6-12-15-10(9-20-12)8-17-13(18)11-5-4-7-16(11)14(17)19/h9,11H,2-8H2,1H3
InChIKeySYYCNFZMLMPMJY-UHFFFAOYSA-N
MW293.39 g/mol
LogP2.41
Rot. Bonds5

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

2-[(2-butyl-1,3-thiazol-4-yl)methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione (PubChem CID 47077520) has the molecular formula C14H19N3O2S and a molecular weight of 293.39 g/mol. Its IUPAC name is 2-[(2-butyl-1,3-thiazol-4-yl)methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione.

Molecular Properties

Compound Name2-[(2-butyl-1,3-thiazol-4-yl)methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
PubChem CID47077520
Molecular FormulaC14H19N3O2S
Molecular Weight293.39 g/mol
Exact Mass293.12
IUPAC Name2-[(2-butyl-1,3-thiazol-4-yl)methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
SMILESCCCCc1nc(CN2C(=O)C3CCCN3C2=O)cs1
InChIInChI=1S/C14H19N3O2S/c1-2-3-6-12-15-10(9-20-12)8-17-13(18)11-5-4-7-16(11)14(17)19/h9,11H,2-8H2,1H3
InChIKeySYYCNFZMLMPMJY-UHFFFAOYSA-N
XLogP2.41
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 52.41
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-butyl-1,3-thiazol-4-yl)methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
The IUPAC name of 2-[(2-butyl-1,3-thiazol-4-yl)methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione (CID 47077520) is 2-[(2-butyl-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-butyl-1,3-thiazol-4-yl)methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
The canonical SMILES for 2-[(2-butyl-1,3-thiazol-4-yl)methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione is CCCCc1nc(CN2C(=O)C3CCCN3C2=O)cs1.
What is the InChIKey of 2-[(2-butyl-1,3-thiazol-4-yl)methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
The InChIKey is SYYCNFZMLMPMJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2S/c1-2-3-6-12-15-10(9-20-12)8-17-13(18)11-5-4-7-16(11)14(17)19/h9,11H,2-8H2,1H3.
What are the key properties of 2-[(2-butyl-1,3-thiazol-4-yl)methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
2-[(2-butyl-1,3-thiazol-4-yl)methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione has a molecular weight of 293.39 g/mol, XLogP of 2.41, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-butyl-1,3-thiazol-4-yl)methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione is sourced from PubChem (CID 47077520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).