2-[(4-chlorophenyl)methyl]-6-fluoro-1,3-benzothiazole

C14H9ClFNS — CID 50850071

IUPAC2-[(4-chlorophenyl)methyl]-6-fluoro-1,3-benzothiazole
SMILESFc1ccc2nc(Cc3ccc(Cl)cc3)sc2c1
InChIInChI=1S/C14H9ClFNS/c15-10-3-1-9(2-4-10)7-14-17-12-6-5-11(16)8-13(12)18-14/h1-6,8H,7H2
InChIKeyKFNBWVBGNMWZOF-UHFFFAOYSA-N
MW277.75 g/mol
LogP4.68
Rot. Bonds2

About 2-[(4-chlorophenyl)methyl]-6-fluoro-1,3-benzothiazole

2-[(4-chlorophenyl)methyl]-6-fluoro-1,3-benzothiazole (PubChem CID 50850071) has the molecular formula C14H9ClFNS and a molecular weight of 277.75 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl]-6-fluoro-1,3-benzothiazole.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl]-6-fluoro-1,3-benzothiazole
PubChem CID50850071
Molecular FormulaC14H9ClFNS
Molecular Weight277.75 g/mol
Exact Mass277.01
IUPAC Name2-[(4-chlorophenyl)methyl]-6-fluoro-1,3-benzothiazole
SMILESFc1ccc2nc(Cc3ccc(Cl)cc3)sc2c1
InChIInChI=1S/C14H9ClFNS/c15-10-3-1-9(2-4-10)7-14-17-12-6-5-11(16)8-13(12)18-14/h1-6,8H,7H2
InChIKeyKFNBWVBGNMWZOF-UHFFFAOYSA-N
XLogP4.68
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.75
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(6-fluoro-1,3-benzothiazol-2-yl)methyl]aniline
CID 79147705
4-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]phenol
CID 43306339
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(6-fluoro-1,3-benzothiazol-2-yl)ethanamine;hydrobromide
CID 70186438
3-(6-fluoro-1,3-benzothiazol-2-yl)propan-1-amine
CID 39106695
2-[(6-fluoro-1,3-benzothiazol-2-yl)methyl]phenol
CID 80740445
(2-benzyl-1,3-benzothiazol-6-yl)methanol
CID 177267046
2-(3,5-dichlorophenyl)-6-fluoro-1,3-benzothiazole
CID 50850016
6-chloro-N-[(4-fluorophenyl)methyl]-1,3-benzothiazol-2-amine
CID 935527
4-chloro-N-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]aniline
CID 60836038
2-[(6-fluoro-1,3-benzothiazol-2-yl)methylsulfanyl]acetic acid
CID 104570551
4-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]aniline
CID 54859288
2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(6-fluoro-1,3-benzothiazol-2-yl)ethanamine;hydrobromide
CID 70186437

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl]-6-fluoro-1,3-benzothiazole?
The IUPAC name of 2-[(4-chlorophenyl)methyl]-6-fluoro-1,3-benzothiazole (CID 50850071) is 2-[(4-chlorophenyl)methyl]-6-fluoro-1,3-benzothiazole.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl]-6-fluoro-1,3-benzothiazole?
The canonical SMILES for 2-[(4-chlorophenyl)methyl]-6-fluoro-1,3-benzothiazole is Fc1ccc2nc(Cc3ccc(Cl)cc3)sc2c1.
What is the InChIKey of 2-[(4-chlorophenyl)methyl]-6-fluoro-1,3-benzothiazole?
The InChIKey is KFNBWVBGNMWZOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClFNS/c15-10-3-1-9(2-4-10)7-14-17-12-6-5-11(16)8-13(12)18-14/h1-6,8H,7H2.
What are the key properties of 2-[(4-chlorophenyl)methyl]-6-fluoro-1,3-benzothiazole?
2-[(4-chlorophenyl)methyl]-6-fluoro-1,3-benzothiazole has a molecular weight of 277.75 g/mol, XLogP of 4.68, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl]-6-fluoro-1,3-benzothiazole is sourced from PubChem (CID 50850071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).