3-[4-[(3-methyl-2H-imidazol-1-yl)methyl]benzoyl]-1,3-thiazolidin-2-one

C15H17N3O2S — CID 172828706

IUPAC3-[4-[(3-methyl-2H-imidazol-1-yl)methyl]benzoyl]-1,3-thiazolidin-2-one
SMILESCN1C=CN(Cc2ccc(C(=O)N3CCSC3=O)cc2)C1
InChIInChI=1S/C15H17N3O2S/c1-16-6-7-17(11-16)10-12-2-4-13(5-3-12)14(19)18-8-9-21-15(18)20/h2-7H,8-11H2,1H3
InChIKeyVFNQFUSDNGKQRB-UHFFFAOYSA-N
MW303.39 g/mol
LogP2.17
Rot. Bonds3

About 3-[4-[(3-methyl-2H-imidazol-1-yl)methyl]benzoyl]-1,3-thiazolidin-2-one

3-[4-[(3-methyl-2H-imidazol-1-yl)methyl]benzoyl]-1,3-thiazolidin-2-one (PubChem CID 172828706) has the molecular formula C15H17N3O2S and a molecular weight of 303.39 g/mol. Its IUPAC name is 3-[4-[(3-methyl-2H-imidazol-1-yl)methyl]benzoyl]-1,3-thiazolidin-2-one.

Molecular Properties

Compound Name3-[4-[(3-methyl-2H-imidazol-1-yl)methyl]benzoyl]-1,3-thiazolidin-2-one
PubChem CID172828706
Molecular FormulaC15H17N3O2S
Molecular Weight303.39 g/mol
Exact Mass303.10
IUPAC Name3-[4-[(3-methyl-2H-imidazol-1-yl)methyl]benzoyl]-1,3-thiazolidin-2-one
SMILESCN1C=CN(Cc2ccc(C(=O)N3CCSC3=O)cc2)C1
InChIInChI=1S/C15H17N3O2S/c1-16-6-7-17(11-16)10-12-2-4-13(5-3-12)14(19)18-8-9-21-15(18)20/h2-7H,8-11H2,1H3
InChIKeyVFNQFUSDNGKQRB-UHFFFAOYSA-N
XLogP2.17
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.39
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3-methyl-2H-imidazol-1-yl)methyl]benzoyl]-1,3-thiazolidin-2-one?
The IUPAC name of 3-[4-[(3-methyl-2H-imidazol-1-yl)methyl]benzoyl]-1,3-thiazolidin-2-one (CID 172828706) is 3-[4-[(3-methyl-2H-imidazol-1-yl)methyl]benzoyl]-1,3-thiazolidin-2-one.
What is the SMILES notation for 3-[4-[(3-methyl-2H-imidazol-1-yl)methyl]benzoyl]-1,3-thiazolidin-2-one?
The canonical SMILES for 3-[4-[(3-methyl-2H-imidazol-1-yl)methyl]benzoyl]-1,3-thiazolidin-2-one is CN1C=CN(Cc2ccc(C(=O)N3CCSC3=O)cc2)C1.
What is the InChIKey of 3-[4-[(3-methyl-2H-imidazol-1-yl)methyl]benzoyl]-1,3-thiazolidin-2-one?
The InChIKey is VFNQFUSDNGKQRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2S/c1-16-6-7-17(11-16)10-12-2-4-13(5-3-12)14(19)18-8-9-21-15(18)20/h2-7H,8-11H2,1H3.
What are the key properties of 3-[4-[(3-methyl-2H-imidazol-1-yl)methyl]benzoyl]-1,3-thiazolidin-2-one?
3-[4-[(3-methyl-2H-imidazol-1-yl)methyl]benzoyl]-1,3-thiazolidin-2-one has a molecular weight of 303.39 g/mol, XLogP of 2.17, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3-methyl-2H-imidazol-1-yl)methyl]benzoyl]-1,3-thiazolidin-2-one is sourced from PubChem (CID 172828706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).