2-[4-[1-methyl-5-(2,2,2-trichloroacetyl)pyrrol-3-yl]-1,3-thiazol-2-yl]acetonitrile

C12H8Cl3N3OS — CID 3732835

IUPAC2-[4-[1-methyl-5-(2,2,2-trichloroacetyl)pyrrol-3-yl]-1,3-thiazol-2-yl]acetonitrile
SMILESCn1cc(-c2csc(CC#N)n2)cc1C(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C12H8Cl3N3OS/c1-18-5-7(4-9(18)11(19)12(13,14)15)8-6-20-10(17-8)2-3-16/h4-6H,2H2,1H3
InChIKeyQJHDABFASSUEKX-UHFFFAOYSA-N
MW348.64 g/mol
LogP3.77
Rot. Bonds3

About 2-[4-[1-methyl-5-(2,2,2-trichloroacetyl)pyrrol-3-yl]-1,3-thiazol-2-yl]acetonitrile

2-[4-[1-methyl-5-(2,2,2-trichloroacetyl)pyrrol-3-yl]-1,3-thiazol-2-yl]acetonitrile (PubChem CID 3732835) has the molecular formula C12H8Cl3N3OS and a molecular weight of 348.64 g/mol. Its IUPAC name is 2-[4-[1-methyl-5-(2,2,2-trichloroacetyl)pyrrol-3-yl]-1,3-thiazol-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-[1-methyl-5-(2,2,2-trichloroacetyl)pyrrol-3-yl]-1,3-thiazol-2-yl]acetonitrile
PubChem CID3732835
Molecular FormulaC12H8Cl3N3OS
Molecular Weight348.64 g/mol
Exact Mass346.95
IUPAC Name2-[4-[1-methyl-5-(2,2,2-trichloroacetyl)pyrrol-3-yl]-1,3-thiazol-2-yl]acetonitrile
SMILESCn1cc(-c2csc(CC#N)n2)cc1C(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C12H8Cl3N3OS/c1-18-5-7(4-9(18)11(19)12(13,14)15)8-6-20-10(17-8)2-3-16/h4-6H,2H2,1H3
InChIKeyQJHDABFASSUEKX-UHFFFAOYSA-N
XLogP3.77
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.64
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-methyl-5-(2,2,2-trichloroacetyl)pyrrol-3-yl]-1,3-thiazol-2-yl]acetonitrile?
The IUPAC name of 2-[4-[1-methyl-5-(2,2,2-trichloroacetyl)pyrrol-3-yl]-1,3-thiazol-2-yl]acetonitrile (CID 3732835) is 2-[4-[1-methyl-5-(2,2,2-trichloroacetyl)pyrrol-3-yl]-1,3-thiazol-2-yl]acetonitrile.
What is the SMILES notation for 2-[4-[1-methyl-5-(2,2,2-trichloroacetyl)pyrrol-3-yl]-1,3-thiazol-2-yl]acetonitrile?
The canonical SMILES for 2-[4-[1-methyl-5-(2,2,2-trichloroacetyl)pyrrol-3-yl]-1,3-thiazol-2-yl]acetonitrile is Cn1cc(-c2csc(CC#N)n2)cc1C(=O)C(Cl)(Cl)Cl.
What is the InChIKey of 2-[4-[1-methyl-5-(2,2,2-trichloroacetyl)pyrrol-3-yl]-1,3-thiazol-2-yl]acetonitrile?
The InChIKey is QJHDABFASSUEKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Cl3N3OS/c1-18-5-7(4-9(18)11(19)12(13,14)15)8-6-20-10(17-8)2-3-16/h4-6H,2H2,1H3.
What are the key properties of 2-[4-[1-methyl-5-(2,2,2-trichloroacetyl)pyrrol-3-yl]-1,3-thiazol-2-yl]acetonitrile?
2-[4-[1-methyl-5-(2,2,2-trichloroacetyl)pyrrol-3-yl]-1,3-thiazol-2-yl]acetonitrile has a molecular weight of 348.64 g/mol, XLogP of 3.77, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-methyl-5-(2,2,2-trichloroacetyl)pyrrol-3-yl]-1,3-thiazol-2-yl]acetonitrile is sourced from PubChem (CID 3732835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).