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

C13H15ClN2OS — CID 63280725

IUPAC2-chloro-1-[2,5-dimethyl-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrol-3-yl]ethanone
SMILESCc1ncsc1Cn1c(C)cc(C(=O)CCl)c1C
InChIInChI=1S/C13H15ClN2OS/c1-8-4-11(12(17)5-14)10(3)16(8)6-13-9(2)15-7-18-13/h4,7H,5-6H2,1-3H3
InChIKeyOFZOSVILQCZCLI-UHFFFAOYSA-N
MW282.80 g/mol
LogP3.34
Rot. Bonds4

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

2-chloro-1-[2,5-dimethyl-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrol-3-yl]ethanone (PubChem CID 63280725) 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-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrol-3-yl]ethanone.

Molecular Properties

Compound Name2-chloro-1-[2,5-dimethyl-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrol-3-yl]ethanone
PubChem CID63280725
Molecular FormulaC13H15ClN2OS
Molecular Weight282.80 g/mol
Exact Mass282.06
IUPAC Name2-chloro-1-[2,5-dimethyl-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrol-3-yl]ethanone
SMILESCc1ncsc1Cn1c(C)cc(C(=O)CCl)c1C
InChIInChI=1S/C13H15ClN2OS/c1-8-4-11(12(17)5-14)10(3)16(8)6-13-9(2)15-7-18-13/h4,7H,5-6H2,1-3H3
InChIKeyOFZOSVILQCZCLI-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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Related Compounds

2-chloro-1-[2,5-dimethyl-1-[(3-methyl-2-pyridinyl)methyl]pyrrol-3-yl]ethanone
CID 63306610
2-chloro-1-[1-[(3-ethyl-2-pyridinyl)methyl]-2,5-dimethylpyrrol-3-yl]ethanone
CID 82748548
2-chloro-1-[1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2,5-dimethylpyrrol-3-yl]ethanone
CID 106303213
2-chloro-1-[2,5-dimethyl-1-(2-pyrrolidin-1-ylethyl)pyrrol-3-yl]ethanone
CID 62642593
2-chloro-1-[2,5-dimethyl-1-(3-methylsulfanylpropyl)pyrrol-3-yl]ethanone
CID 63957827
1-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-chloroethanone
CID 2412322
2-chloro-1-[2,5-dimethyl-1-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]pyrrol-3-yl]ethanone
CID 63330245
methyl 6-[3-(2-chloroacetyl)-2,5-dimethylpyrrol-1-yl]hexanoate
CID 2094136
2-chloro-1-[1-[2-[cyclopropyl(methyl)amino]ethyl]-2,5-dimethylpyrrol-3-yl]ethanone
CID 62979236
2-chloro-1-[2,5-dimethyl-1-(2-methylbutan-2-yl)pyrrol-3-yl]ethanone
CID 43145756
2-chloro-1-[2,5-dimethyl-1-(2-prop-2-enylsulfanylethyl)pyrrol-3-yl]ethanone
CID 106432200
2-chloro-1-[2,5-dimethyl-1-(2-prop-2-ynylsulfanylethyl)pyrrol-3-yl]ethanone
CID 106432202

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[2,5-dimethyl-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrol-3-yl]ethanone?
The IUPAC name of 2-chloro-1-[2,5-dimethyl-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrol-3-yl]ethanone (CID 63280725) is 2-chloro-1-[2,5-dimethyl-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrol-3-yl]ethanone.
What is the SMILES notation for 2-chloro-1-[2,5-dimethyl-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrol-3-yl]ethanone?
The canonical SMILES for 2-chloro-1-[2,5-dimethyl-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrol-3-yl]ethanone is Cc1ncsc1Cn1c(C)cc(C(=O)CCl)c1C.
What is the InChIKey of 2-chloro-1-[2,5-dimethyl-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrol-3-yl]ethanone?
The InChIKey is OFZOSVILQCZCLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2OS/c1-8-4-11(12(17)5-14)10(3)16(8)6-13-9(2)15-7-18-13/h4,7H,5-6H2,1-3H3.
What are the key properties of 2-chloro-1-[2,5-dimethyl-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrol-3-yl]ethanone?
2-chloro-1-[2,5-dimethyl-1-[(4-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-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrol-3-yl]ethanone is sourced from PubChem (CID 63280725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).