2,2,2-trichloro-1-[1-methyl-4-(2-methyl-1,3-thiazol-4-yl)pyrrol-2-yl]ethanone

C11H9Cl3N2OS — CID 2768665

IUPAC2,2,2-trichloro-1-[1-methyl-4-(2-methyl-1,3-thiazol-4-yl)pyrrol-2-yl]ethanone
SMILESCc1nc(-c2cc(C(=O)C(Cl)(Cl)Cl)n(C)c2)cs1
InChIInChI=1S/C11H9Cl3N2OS/c1-6-15-8(5-18-6)7-3-9(16(2)4-7)10(17)11(12,13)14/h3-5H,1-2H3
InChIKeySOOXDIZJATUGDZ-UHFFFAOYSA-N
MW323.63 g/mol
LogP4.01
Rot. Bonds2

About 2,2,2-trichloro-1-[1-methyl-4-(2-methyl-1,3-thiazol-4-yl)pyrrol-2-yl]ethanone

2,2,2-trichloro-1-[1-methyl-4-(2-methyl-1,3-thiazol-4-yl)pyrrol-2-yl]ethanone (PubChem CID 2768665) has the molecular formula C11H9Cl3N2OS and a molecular weight of 323.63 g/mol. Its IUPAC name is 2,2,2-trichloro-1-[1-methyl-4-(2-methyl-1,3-thiazol-4-yl)pyrrol-2-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trichloro-1-[1-methyl-4-(2-methyl-1,3-thiazol-4-yl)pyrrol-2-yl]ethanone
PubChem CID2768665
Molecular FormulaC11H9Cl3N2OS
Molecular Weight323.63 g/mol
Exact Mass321.95
IUPAC Name2,2,2-trichloro-1-[1-methyl-4-(2-methyl-1,3-thiazol-4-yl)pyrrol-2-yl]ethanone
SMILESCc1nc(-c2cc(C(=O)C(Cl)(Cl)Cl)n(C)c2)cs1
InChIInChI=1S/C11H9Cl3N2OS/c1-6-15-8(5-18-6)7-3-9(16(2)4-7)10(17)11(12,13)14/h3-5H,1-2H3
InChIKeySOOXDIZJATUGDZ-UHFFFAOYSA-N
XLogP4.01
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.63
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2,2,2-trichloro-1-[1-methyl-4-(2-methyl-1,3-thiazol-4-yl)pyrrol-2-yl]ethanone?
The IUPAC name of 2,2,2-trichloro-1-[1-methyl-4-(2-methyl-1,3-thiazol-4-yl)pyrrol-2-yl]ethanone (CID 2768665) is 2,2,2-trichloro-1-[1-methyl-4-(2-methyl-1,3-thiazol-4-yl)pyrrol-2-yl]ethanone.
What is the SMILES notation for 2,2,2-trichloro-1-[1-methyl-4-(2-methyl-1,3-thiazol-4-yl)pyrrol-2-yl]ethanone?
The canonical SMILES for 2,2,2-trichloro-1-[1-methyl-4-(2-methyl-1,3-thiazol-4-yl)pyrrol-2-yl]ethanone is Cc1nc(-c2cc(C(=O)C(Cl)(Cl)Cl)n(C)c2)cs1.
What is the InChIKey of 2,2,2-trichloro-1-[1-methyl-4-(2-methyl-1,3-thiazol-4-yl)pyrrol-2-yl]ethanone?
The InChIKey is SOOXDIZJATUGDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9Cl3N2OS/c1-6-15-8(5-18-6)7-3-9(16(2)4-7)10(17)11(12,13)14/h3-5H,1-2H3.
What are the key properties of 2,2,2-trichloro-1-[1-methyl-4-(2-methyl-1,3-thiazol-4-yl)pyrrol-2-yl]ethanone?
2,2,2-trichloro-1-[1-methyl-4-(2-methyl-1,3-thiazol-4-yl)pyrrol-2-yl]ethanone has a molecular weight of 323.63 g/mol, XLogP of 4.01, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloro-1-[1-methyl-4-(2-methyl-1,3-thiazol-4-yl)pyrrol-2-yl]ethanone is sourced from PubChem (CID 2768665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).