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

C11H12ClN3OS — CID 107649014

IUPAC2-chloro-1-[2,5-dimethyl-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrol-3-yl]ethanone
SMILESCc1nnc(-n2c(C)cc(C(=O)CCl)c2C)s1
InChIInChI=1S/C11H12ClN3OS/c1-6-4-9(10(16)5-12)7(2)15(6)11-14-13-8(3)17-11/h4H,5H2,1-3H3
InChIKeyPJXKZWKJUPKBPV-UHFFFAOYSA-N
MW269.76 g/mol
LogP2.68
Rot. Bonds3

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

2-chloro-1-[2,5-dimethyl-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrol-3-yl]ethanone (PubChem CID 107649014) has the molecular formula C11H12ClN3OS and a molecular weight of 269.76 g/mol. Its IUPAC name is 2-chloro-1-[2,5-dimethyl-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrol-3-yl]ethanone.

Molecular Properties

Compound Name2-chloro-1-[2,5-dimethyl-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrol-3-yl]ethanone
PubChem CID107649014
Molecular FormulaC11H12ClN3OS
Molecular Weight269.76 g/mol
Exact Mass269.04
IUPAC Name2-chloro-1-[2,5-dimethyl-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrol-3-yl]ethanone
SMILESCc1nnc(-n2c(C)cc(C(=O)CCl)c2C)s1
InChIInChI=1S/C11H12ClN3OS/c1-6-4-9(10(16)5-12)7(2)15(6)11-14-13-8(3)17-11/h4H,5H2,1-3H3
InChIKeyPJXKZWKJUPKBPV-UHFFFAOYSA-N
XLogP2.68
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.76
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2,5-dimethyl-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrole-3-carboxylic acid
CID 107647550
1-(5-ethyl-1,3,4-thiadiazol-2-yl)-2,5-dimethylpyrrole-3-carboxylic acid
CID 107647549
2-chloro-1-[1-(1H-imidazol-2-yl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 63563181
2-chloro-1-(2,5-dimethyl-1-pyrazin-2-ylpyrrol-3-yl)ethanone
CID 43616146
2-chloro-1-[2,5-dimethyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]pyrrol-3-yl]ethanone
CID 54962460
2-chloro-1-[1-(2,5-difluoro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 103586829
2-chloro-1-[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]ethanone
CID 23008552
2-chloro-1-[1-(3-iodo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 114257777
1-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-chloroethanone
CID 2125349
2-[3-(2-chloroacetyl)-2,5-dimethylpyrrol-1-yl]benzonitrile
CID 43145731
2-chloro-1-[2,5-dimethyl-1-(4-propan-2-yloxyphenyl)pyrrol-3-yl]ethanone
CID 43328519
2-chloro-1-[2,5-dimethyl-1-(3-methylpentan-3-yl)pyrrol-3-yl]ethanone
CID 106330600

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[2,5-dimethyl-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrol-3-yl]ethanone?
The IUPAC name of 2-chloro-1-[2,5-dimethyl-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrol-3-yl]ethanone (CID 107649014) is 2-chloro-1-[2,5-dimethyl-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrol-3-yl]ethanone.
What is the SMILES notation for 2-chloro-1-[2,5-dimethyl-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrol-3-yl]ethanone?
The canonical SMILES for 2-chloro-1-[2,5-dimethyl-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrol-3-yl]ethanone is Cc1nnc(-n2c(C)cc(C(=O)CCl)c2C)s1.
What is the InChIKey of 2-chloro-1-[2,5-dimethyl-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrol-3-yl]ethanone?
The InChIKey is PJXKZWKJUPKBPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3OS/c1-6-4-9(10(16)5-12)7(2)15(6)11-14-13-8(3)17-11/h4H,5H2,1-3H3.
What are the key properties of 2-chloro-1-[2,5-dimethyl-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrol-3-yl]ethanone?
2-chloro-1-[2,5-dimethyl-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrol-3-yl]ethanone has a molecular weight of 269.76 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[2,5-dimethyl-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrol-3-yl]ethanone is sourced from PubChem (CID 107649014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).