2-chloro-1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]ethanone

C11H11ClN2OS — CID 2103948

IUPAC2-chloro-1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]ethanone
SMILESCc1cc(C(=O)CCl)c(C)n1-c1nccs1
InChIInChI=1S/C11H11ClN2OS/c1-7-5-9(10(15)6-12)8(2)14(7)11-13-3-4-16-11/h3-5H,6H2,1-2H3
InChIKeyQSXXJGJJTCAQPF-UHFFFAOYSA-N
MW254.74 g/mol
LogP2.97
Rot. Bonds3

About 2-chloro-1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]ethanone

2-chloro-1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]ethanone (PubChem CID 2103948) has the molecular formula C11H11ClN2OS and a molecular weight of 254.74 g/mol. Its IUPAC name is 2-chloro-1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]ethanone.

Molecular Properties

Compound Name2-chloro-1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]ethanone
PubChem CID2103948
Molecular FormulaC11H11ClN2OS
Molecular Weight254.74 g/mol
Exact Mass254.03
IUPAC Name2-chloro-1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]ethanone
SMILESCc1cc(C(=O)CCl)c(C)n1-c1nccs1
InChIInChI=1S/C11H11ClN2OS/c1-7-5-9(10(15)6-12)8(2)14(7)11-13-3-4-16-11/h3-5H,6H2,1-2H3
InChIKeyQSXXJGJJTCAQPF-UHFFFAOYSA-N
XLogP2.97
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.74
LogP ≤ 52.97
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-chloro-1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]ethanone?
The IUPAC name of 2-chloro-1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]ethanone (CID 2103948) is 2-chloro-1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]ethanone.
What is the SMILES notation for 2-chloro-1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]ethanone?
The canonical SMILES for 2-chloro-1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]ethanone is Cc1cc(C(=O)CCl)c(C)n1-c1nccs1.
What is the InChIKey of 2-chloro-1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]ethanone?
The InChIKey is QSXXJGJJTCAQPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2OS/c1-7-5-9(10(15)6-12)8(2)14(7)11-13-3-4-16-11/h3-5H,6H2,1-2H3.
What are the key properties of 2-chloro-1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]ethanone?
2-chloro-1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]ethanone has a molecular weight of 254.74 g/mol, XLogP of 2.97, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]ethanone is sourced from PubChem (CID 2103948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).