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

C13H15ClN2OS — CID 54962460

IUPAC2-chloro-1-[2,5-dimethyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]pyrrol-3-yl]ethanone
SMILESCc1ncc(Cn2c(C)cc(C(=O)CCl)c2C)s1
InChIInChI=1S/C13H15ClN2OS/c1-8-4-12(13(17)5-14)9(2)16(8)7-11-6-15-10(3)18-11/h4,6H,5,7H2,1-3H3
InChIKeyLEWXEVFKCHCLMV-UHFFFAOYSA-N
MW282.80 g/mol
LogP3.34
Rot. Bonds4

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

2-chloro-1-[2,5-dimethyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]pyrrol-3-yl]ethanone (PubChem CID 54962460) has the molecular formula C13H15ClN2OS and a molecular weight of 282.80 g/mol. Its IUPAC name is 2-chloro-1-[2,5-dimethyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]pyrrol-3-yl]ethanone.

Molecular Properties

Compound Name2-chloro-1-[2,5-dimethyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]pyrrol-3-yl]ethanone
PubChem CID54962460
Molecular FormulaC13H15ClN2OS
Molecular Weight282.80 g/mol
Exact Mass282.06
IUPAC Name2-chloro-1-[2,5-dimethyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]pyrrol-3-yl]ethanone
SMILESCc1ncc(Cn2c(C)cc(C(=O)CCl)c2C)s1
InChIInChI=1S/C13H15ClN2OS/c1-8-4-12(13(17)5-14)9(2)16(8)7-11-6-15-10(3)18-11/h4,6H,5,7H2,1-3H3
InChIKeyLEWXEVFKCHCLMV-UHFFFAOYSA-N
XLogP3.34
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.80
LogP ≤ 53.34
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-[(2-methyl-1,3-thiazol-5-yl)methyl]pyrrol-3-yl]ethanone?
The IUPAC name of 2-chloro-1-[2,5-dimethyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]pyrrol-3-yl]ethanone (CID 54962460) is 2-chloro-1-[2,5-dimethyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]pyrrol-3-yl]ethanone.
What is the SMILES notation for 2-chloro-1-[2,5-dimethyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]pyrrol-3-yl]ethanone?
The canonical SMILES for 2-chloro-1-[2,5-dimethyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]pyrrol-3-yl]ethanone is Cc1ncc(Cn2c(C)cc(C(=O)CCl)c2C)s1.
What is the InChIKey of 2-chloro-1-[2,5-dimethyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]pyrrol-3-yl]ethanone?
The InChIKey is LEWXEVFKCHCLMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2OS/c1-8-4-12(13(17)5-14)9(2)16(8)7-11-6-15-10(3)18-11/h4,6H,5,7H2,1-3H3.
What are the key properties of 2-chloro-1-[2,5-dimethyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]pyrrol-3-yl]ethanone?
2-chloro-1-[2,5-dimethyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]pyrrol-3-yl]ethanone has a molecular weight of 282.80 g/mol, XLogP of 3.34, 4 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-[(2-methyl-1,3-thiazol-5-yl)methyl]pyrrol-3-yl]ethanone is sourced from PubChem (CID 54962460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).