1-[1-(1,3-benzothiazol-6-yl)-2,5-dimethylpyrrol-3-yl]-2-chloropropan-1-one

C16H15ClN2OS — CID 107800028

IUPAC1-[1-(1,3-benzothiazol-6-yl)-2,5-dimethylpyrrol-3-yl]-2-chloropropan-1-one
SMILESCc1cc(C(=O)C(C)Cl)c(C)n1-c1ccc2ncsc2c1
InChIInChI=1S/C16H15ClN2OS/c1-9-6-13(16(20)10(2)17)11(3)19(9)12-4-5-14-15(7-12)21-8-18-14/h4-8,10H,1-3H3
InChIKeyURASXDVBPUBBKU-UHFFFAOYSA-N
MW318.83 g/mol
LogP4.51
Rot. Bonds3

About 1-[1-(1,3-benzothiazol-6-yl)-2,5-dimethylpyrrol-3-yl]-2-chloropropan-1-one

1-[1-(1,3-benzothiazol-6-yl)-2,5-dimethylpyrrol-3-yl]-2-chloropropan-1-one (PubChem CID 107800028) has the molecular formula C16H15ClN2OS and a molecular weight of 318.83 g/mol. Its IUPAC name is 1-[1-(1,3-benzothiazol-6-yl)-2,5-dimethylpyrrol-3-yl]-2-chloropropan-1-one.

Molecular Properties

Compound Name1-[1-(1,3-benzothiazol-6-yl)-2,5-dimethylpyrrol-3-yl]-2-chloropropan-1-one
PubChem CID107800028
Molecular FormulaC16H15ClN2OS
Molecular Weight318.83 g/mol
Exact Mass318.06
IUPAC Name1-[1-(1,3-benzothiazol-6-yl)-2,5-dimethylpyrrol-3-yl]-2-chloropropan-1-one
SMILESCc1cc(C(=O)C(C)Cl)c(C)n1-c1ccc2ncsc2c1
InChIInChI=1S/C16H15ClN2OS/c1-9-6-13(16(20)10(2)17)11(3)19(9)12-4-5-14-15(7-12)21-8-18-14/h4-8,10H,1-3H3
InChIKeyURASXDVBPUBBKU-UHFFFAOYSA-N
XLogP4.51
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.83
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-chloro-1-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]propan-1-one
CID 43328389
2-chloro-1-[1-(4-fluoro-3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]propan-1-one
CID 114840429
2-chloro-1-[2,5-dimethyl-1-(2-methyl-3-pyridinyl)pyrrol-3-yl]propan-1-one
CID 79044429
2-chloro-1-[1-(5-chloro-2-pyridinyl)-2,5-dimethylpyrrol-3-yl]propan-1-one
CID 43145778
2-chloro-1-[1-(2,6-dibromo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]propan-1-one
CID 43328379
2-chloro-1-[2,5-dimethyl-1-(2,4,6-tribromophenyl)pyrrol-3-yl]propan-1-one
CID 43328380
[2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
CID 7175180
1-[1-(2-bromo-5-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-chloropropan-1-one
CID 107629390
2-chloro-1-[1-(4-fluoro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]propan-1-one
CID 43328450
2-chloro-1-[1-(4-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]propan-1-one
CID 43145773
1-(1,3-benzothiazol-6-yl)-5-methyltriazole-4-carboxylic acid
CID 114003282
1-[1-(2-bromo-3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-chloropropan-1-one
CID 103480966

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1,3-benzothiazol-6-yl)-2,5-dimethylpyrrol-3-yl]-2-chloropropan-1-one?
The IUPAC name of 1-[1-(1,3-benzothiazol-6-yl)-2,5-dimethylpyrrol-3-yl]-2-chloropropan-1-one (CID 107800028) is 1-[1-(1,3-benzothiazol-6-yl)-2,5-dimethylpyrrol-3-yl]-2-chloropropan-1-one.
What is the SMILES notation for 1-[1-(1,3-benzothiazol-6-yl)-2,5-dimethylpyrrol-3-yl]-2-chloropropan-1-one?
The canonical SMILES for 1-[1-(1,3-benzothiazol-6-yl)-2,5-dimethylpyrrol-3-yl]-2-chloropropan-1-one is Cc1cc(C(=O)C(C)Cl)c(C)n1-c1ccc2ncsc2c1.
What is the InChIKey of 1-[1-(1,3-benzothiazol-6-yl)-2,5-dimethylpyrrol-3-yl]-2-chloropropan-1-one?
The InChIKey is URASXDVBPUBBKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2OS/c1-9-6-13(16(20)10(2)17)11(3)19(9)12-4-5-14-15(7-12)21-8-18-14/h4-8,10H,1-3H3.
What are the key properties of 1-[1-(1,3-benzothiazol-6-yl)-2,5-dimethylpyrrol-3-yl]-2-chloropropan-1-one?
1-[1-(1,3-benzothiazol-6-yl)-2,5-dimethylpyrrol-3-yl]-2-chloropropan-1-one has a molecular weight of 318.83 g/mol, XLogP of 4.51, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1,3-benzothiazol-6-yl)-2,5-dimethylpyrrol-3-yl]-2-chloropropan-1-one is sourced from PubChem (CID 107800028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).