2-[4-[2-(4-chlorophenyl)-5-methylpyrrol-1-yl]phenyl]-6-fluoro-1,3-benzothiazole

C24H16ClFN2S — CID 155811236

IUPAC2-[4-[2-(4-chlorophenyl)-5-methylpyrrol-1-yl]phenyl]-6-fluoro-1,3-benzothiazole
SMILESCc1ccc(-c2ccc(Cl)cc2)n1-c1ccc(-c2nc3ccc(F)cc3s2)cc1
InChIInChI=1S/C24H16ClFN2S/c1-15-2-13-22(16-3-7-18(25)8-4-16)28(15)20-10-5-17(6-11-20)24-27-21-12-9-19(26)14-23(21)29-24/h2-14H,1H3
InChIKeyWFPZAGGKEPIJJY-UHFFFAOYSA-N
MW418.92 g/mol
LogP7.52
Rot. Bonds3

About 2-[4-[2-(4-chlorophenyl)-5-methylpyrrol-1-yl]phenyl]-6-fluoro-1,3-benzothiazole

2-[4-[2-(4-chlorophenyl)-5-methylpyrrol-1-yl]phenyl]-6-fluoro-1,3-benzothiazole (PubChem CID 155811236) has the molecular formula C24H16ClFN2S and a molecular weight of 418.92 g/mol. Its IUPAC name is 2-[4-[2-(4-chlorophenyl)-5-methylpyrrol-1-yl]phenyl]-6-fluoro-1,3-benzothiazole.

Molecular Properties

Compound Name2-[4-[2-(4-chlorophenyl)-5-methylpyrrol-1-yl]phenyl]-6-fluoro-1,3-benzothiazole
PubChem CID155811236
Molecular FormulaC24H16ClFN2S
Molecular Weight418.92 g/mol
Exact Mass418.07
IUPAC Name2-[4-[2-(4-chlorophenyl)-5-methylpyrrol-1-yl]phenyl]-6-fluoro-1,3-benzothiazole
SMILESCc1ccc(-c2ccc(Cl)cc2)n1-c1ccc(-c2nc3ccc(F)cc3s2)cc1
InChIInChI=1S/C24H16ClFN2S/c1-15-2-13-22(16-3-7-18(25)8-4-16)28(15)20-10-5-17(6-11-20)24-27-21-12-9-19(26)14-23(21)29-24/h2-14H,1H3
InChIKeyWFPZAGGKEPIJJY-UHFFFAOYSA-N
XLogP7.52
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.92
LogP ≤ 57.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}

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Related Compounds

2-(3,5-dichlorophenyl)-6-fluoro-1,3-benzothiazole
CID 50850016
6-fluoro-2-[4-[5-(4-methylphenyl)imidazol-1-yl]phenyl]-1,3-benzothiazole
CID 118081992
6-fluoro-2-(3,4,5-trichlorophenyl)-1,3-benzothiazole
CID 50850082
2-(4-fluorophenyl)-6-methyl-1,3-benzothiazole
CID 25233596
2-(4-chlorophenyl)-1,3-benzothiazol-6-amine
CID 4130152
2-(4-fluorophenyl)-5-methyl-1-(4-propan-2-ylphenyl)pyrrole
CID 53416298
2-(2-chloro-6-fluorophenyl)-6-fluoro-1,3-benzothiazole
CID 102236316
6-fluoro-2-(4-nitrophenyl)-1,3-benzothiazole
CID 10588362
2-[4-[6-[4-(4-fluorophenyl)phenyl]naphthalen-2-yl]phenyl]-6-methyl-1,3-benzothiazole
CID 166850337
2-(4-fluorophenyl)-1,3-benzothiazol-6-ol
CID 16734166
2-[(4-chlorophenyl)methyl]-6-fluoro-1,3-benzothiazole
CID 50850071
3-[4-(6-fluoro-1,3-benzothiazol-2-yl)phenyl]-N-phenylimidazol-4-amine
CID 90146387

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(4-chlorophenyl)-5-methylpyrrol-1-yl]phenyl]-6-fluoro-1,3-benzothiazole?
The IUPAC name of 2-[4-[2-(4-chlorophenyl)-5-methylpyrrol-1-yl]phenyl]-6-fluoro-1,3-benzothiazole (CID 155811236) is 2-[4-[2-(4-chlorophenyl)-5-methylpyrrol-1-yl]phenyl]-6-fluoro-1,3-benzothiazole.
What is the SMILES notation for 2-[4-[2-(4-chlorophenyl)-5-methylpyrrol-1-yl]phenyl]-6-fluoro-1,3-benzothiazole?
The canonical SMILES for 2-[4-[2-(4-chlorophenyl)-5-methylpyrrol-1-yl]phenyl]-6-fluoro-1,3-benzothiazole is Cc1ccc(-c2ccc(Cl)cc2)n1-c1ccc(-c2nc3ccc(F)cc3s2)cc1.
What is the InChIKey of 2-[4-[2-(4-chlorophenyl)-5-methylpyrrol-1-yl]phenyl]-6-fluoro-1,3-benzothiazole?
The InChIKey is WFPZAGGKEPIJJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16ClFN2S/c1-15-2-13-22(16-3-7-18(25)8-4-16)28(15)20-10-5-17(6-11-20)24-27-21-12-9-19(26)14-23(21)29-24/h2-14H,1H3.
What are the key properties of 2-[4-[2-(4-chlorophenyl)-5-methylpyrrol-1-yl]phenyl]-6-fluoro-1,3-benzothiazole?
2-[4-[2-(4-chlorophenyl)-5-methylpyrrol-1-yl]phenyl]-6-fluoro-1,3-benzothiazole has a molecular weight of 418.92 g/mol, XLogP of 7.52, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(4-chlorophenyl)-5-methylpyrrol-1-yl]phenyl]-6-fluoro-1,3-benzothiazole is sourced from PubChem (CID 155811236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).