1-[3-ethyl-2-(4-imidazol-1-ylphenyl)imino-4-methyl-1,3-thiazol-5-yl]ethanone

C17H18N4OS — CID 25269789

IUPAC1-[3-ethyl-2-(4-imidazol-1-ylphenyl)imino-4-methyl-1,3-thiazol-5-yl]ethanone
SMILESCCn1c(C)c(C(C)=O)s/c1=N/c1ccc(-n2ccnc2)cc1
InChIInChI=1S/C17H18N4OS/c1-4-21-12(2)16(13(3)22)23-17(21)19-14-5-7-15(8-6-14)20-10-9-18-11-20/h5-11H,4H2,1-3H3/b19-17+
InChIKeyOYARQFIOOHEEND-HTXNQAPBSA-N
MW326.43 g/mol
LogP3.50
Rot. Bonds4

About 1-[3-ethyl-2-(4-imidazol-1-ylphenyl)imino-4-methyl-1,3-thiazol-5-yl]ethanone

1-[3-ethyl-2-(4-imidazol-1-ylphenyl)imino-4-methyl-1,3-thiazol-5-yl]ethanone (PubChem CID 25269789) has the molecular formula C17H18N4OS and a molecular weight of 326.43 g/mol. Its IUPAC name is 1-[3-ethyl-2-(4-imidazol-1-ylphenyl)imino-4-methyl-1,3-thiazol-5-yl]ethanone.

Molecular Properties

Compound Name1-[3-ethyl-2-(4-imidazol-1-ylphenyl)imino-4-methyl-1,3-thiazol-5-yl]ethanone
PubChem CID25269789
Molecular FormulaC17H18N4OS
Molecular Weight326.43 g/mol
Exact Mass326.12
IUPAC Name1-[3-ethyl-2-(4-imidazol-1-ylphenyl)imino-4-methyl-1,3-thiazol-5-yl]ethanone
SMILESCCn1c(C)c(C(C)=O)s/c1=N/c1ccc(-n2ccnc2)cc1
InChIInChI=1S/C17H18N4OS/c1-4-21-12(2)16(13(3)22)23-17(21)19-14-5-7-15(8-6-14)20-10-9-18-11-20/h5-11H,4H2,1-3H3/b19-17+
InChIKeyOYARQFIOOHEEND-HTXNQAPBSA-N
XLogP3.50
TPSA52.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.43
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-ethyl-2-(4-imidazol-1-ylphenyl)imino-4-methyl-1,3-thiazol-5-yl]ethanone?
The IUPAC name of 1-[3-ethyl-2-(4-imidazol-1-ylphenyl)imino-4-methyl-1,3-thiazol-5-yl]ethanone (CID 25269789) is 1-[3-ethyl-2-(4-imidazol-1-ylphenyl)imino-4-methyl-1,3-thiazol-5-yl]ethanone.
What is the SMILES notation for 1-[3-ethyl-2-(4-imidazol-1-ylphenyl)imino-4-methyl-1,3-thiazol-5-yl]ethanone?
The canonical SMILES for 1-[3-ethyl-2-(4-imidazol-1-ylphenyl)imino-4-methyl-1,3-thiazol-5-yl]ethanone is CCn1c(C)c(C(C)=O)s/c1=N/c1ccc(-n2ccnc2)cc1.
What is the InChIKey of 1-[3-ethyl-2-(4-imidazol-1-ylphenyl)imino-4-methyl-1,3-thiazol-5-yl]ethanone?
The InChIKey is OYARQFIOOHEEND-HTXNQAPBSA-N. The full InChI is InChI=1S/C17H18N4OS/c1-4-21-12(2)16(13(3)22)23-17(21)19-14-5-7-15(8-6-14)20-10-9-18-11-20/h5-11H,4H2,1-3H3/b19-17+.
What are the key properties of 1-[3-ethyl-2-(4-imidazol-1-ylphenyl)imino-4-methyl-1,3-thiazol-5-yl]ethanone?
1-[3-ethyl-2-(4-imidazol-1-ylphenyl)imino-4-methyl-1,3-thiazol-5-yl]ethanone has a molecular weight of 326.43 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-ethyl-2-(4-imidazol-1-ylphenyl)imino-4-methyl-1,3-thiazol-5-yl]ethanone is sourced from PubChem (CID 25269789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).