2-chloro-1-[2,5-dimethyl-1-(4-methyl-1,3-thiazol-2-yl)pyrrol-3-yl]ethanone

C12H13ClN2OS — CID 2512969

IUPAC2-chloro-1-[2,5-dimethyl-1-(4-methyl-1,3-thiazol-2-yl)pyrrol-3-yl]ethanone
SMILESCc1csc(-n2c(C)cc(C(=O)CCl)c2C)n1
InChIInChI=1S/C12H13ClN2OS/c1-7-6-17-12(14-7)15-8(2)4-10(9(15)3)11(16)5-13/h4,6H,5H2,1-3H3
InChIKeyYJQCCMDDAXHYJM-UHFFFAOYSA-N
MW268.77 g/mol
LogP3.28
Rot. Bonds3

About 2-chloro-1-[2,5-dimethyl-1-(4-methyl-1,3-thiazol-2-yl)pyrrol-3-yl]ethanone

2-chloro-1-[2,5-dimethyl-1-(4-methyl-1,3-thiazol-2-yl)pyrrol-3-yl]ethanone (PubChem CID 2512969) has the molecular formula C12H13ClN2OS and a molecular weight of 268.77 g/mol. Its IUPAC name is 2-chloro-1-[2,5-dimethyl-1-(4-methyl-1,3-thiazol-2-yl)pyrrol-3-yl]ethanone.

Molecular Properties

Compound Name2-chloro-1-[2,5-dimethyl-1-(4-methyl-1,3-thiazol-2-yl)pyrrol-3-yl]ethanone
PubChem CID2512969
Molecular FormulaC12H13ClN2OS
Molecular Weight268.77 g/mol
Exact Mass268.04
IUPAC Name2-chloro-1-[2,5-dimethyl-1-(4-methyl-1,3-thiazol-2-yl)pyrrol-3-yl]ethanone
SMILESCc1csc(-n2c(C)cc(C(=O)CCl)c2C)n1
InChIInChI=1S/C12H13ClN2OS/c1-7-6-17-12(14-7)15-8(2)4-10(9(15)3)11(16)5-13/h4,6H,5H2,1-3H3
InChIKeyYJQCCMDDAXHYJM-UHFFFAOYSA-N
XLogP3.28
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.77
LogP ≤ 53.28
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-(4-methyl-1,3-thiazol-2-yl)pyrrol-3-yl]ethanone?
The IUPAC name of 2-chloro-1-[2,5-dimethyl-1-(4-methyl-1,3-thiazol-2-yl)pyrrol-3-yl]ethanone (CID 2512969) is 2-chloro-1-[2,5-dimethyl-1-(4-methyl-1,3-thiazol-2-yl)pyrrol-3-yl]ethanone.
What is the SMILES notation for 2-chloro-1-[2,5-dimethyl-1-(4-methyl-1,3-thiazol-2-yl)pyrrol-3-yl]ethanone?
The canonical SMILES for 2-chloro-1-[2,5-dimethyl-1-(4-methyl-1,3-thiazol-2-yl)pyrrol-3-yl]ethanone is Cc1csc(-n2c(C)cc(C(=O)CCl)c2C)n1.
What is the InChIKey of 2-chloro-1-[2,5-dimethyl-1-(4-methyl-1,3-thiazol-2-yl)pyrrol-3-yl]ethanone?
The InChIKey is YJQCCMDDAXHYJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2OS/c1-7-6-17-12(14-7)15-8(2)4-10(9(15)3)11(16)5-13/h4,6H,5H2,1-3H3.
What are the key properties of 2-chloro-1-[2,5-dimethyl-1-(4-methyl-1,3-thiazol-2-yl)pyrrol-3-yl]ethanone?
2-chloro-1-[2,5-dimethyl-1-(4-methyl-1,3-thiazol-2-yl)pyrrol-3-yl]ethanone has a molecular weight of 268.77 g/mol, XLogP of 3.28, 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-(4-methyl-1,3-thiazol-2-yl)pyrrol-3-yl]ethanone is sourced from PubChem (CID 2512969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).