(2S)-2-[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]-5-phenyl-2,3-dihydro-1,3,4-thiadiazole

C21H16BrFN2OS — CID 28997300

IUPAC(2S)-2-[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]-5-phenyl-2,3-dihydro-1,3,4-thiadiazole
SMILESFc1ccc(COc2ccc([C@H]3NN=C(c4ccccc4)S3)cc2Br)cc1
InChIInChI=1S/C21H16BrFN2OS/c22-18-12-16(21-25-24-20(27-21)15-4-2-1-3-5-15)8-11-19(18)26-13-14-6-9-17(23)10-7-14/h1-12,21,25H,13H2/t21-/m0/s1
InChIKeyFSCJQHMKEUZDGN-NRFANRHFSA-N
MW443.34 g/mol
LogP5.86
Rot. Bonds5

About (2S)-2-[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]-5-phenyl-2,3-dihydro-1,3,4-thiadiazole

(2S)-2-[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]-5-phenyl-2,3-dihydro-1,3,4-thiadiazole (PubChem CID 28997300) has the molecular formula C21H16BrFN2OS and a molecular weight of 443.34 g/mol. Its IUPAC name is (2S)-2-[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]-5-phenyl-2,3-dihydro-1,3,4-thiadiazole.

Molecular Properties

Compound Name(2S)-2-[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]-5-phenyl-2,3-dihydro-1,3,4-thiadiazole
PubChem CID28997300
Molecular FormulaC21H16BrFN2OS
Molecular Weight443.34 g/mol
Exact Mass442.02
IUPAC Name(2S)-2-[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]-5-phenyl-2,3-dihydro-1,3,4-thiadiazole
SMILESFc1ccc(COc2ccc([C@H]3NN=C(c4ccccc4)S3)cc2Br)cc1
InChIInChI=1S/C21H16BrFN2OS/c22-18-12-16(21-25-24-20(27-21)15-4-2-1-3-5-15)8-11-19(18)26-13-14-6-9-17(23)10-7-14/h1-12,21,25H,13H2/t21-/m0/s1
InChIKeyFSCJQHMKEUZDGN-NRFANRHFSA-N
XLogP5.86
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.34
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-5-phenyl-2,3-dihydro-1,3,4-thiadiazole
CID 4115387
2-(3,4-dimethoxyphenyl)-5-phenyl-2,3-dihydro-1,3,4-thiadiazole
CID 2860254
2-(4-ethoxyphenyl)-5-phenyl-2,3-dihydro-1,3,4-thiadiazole
CID 2860396
2-bromo-1-[(4-bromophenyl)methoxy]-4-fluorobenzene
CID 29278100
N-[[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methyl]ethanamine
CID 63046886
2-(2,4-dichlorophenyl)-5-phenyl-2,3-dihydro-1,3,4-thiadiazole
CID 2861639
N-[[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methyl]propan-2-amine
CID 63045368
3-bromo-4-[(4-fluorophenyl)methoxy]benzoate
CID 8706894
(3-phenyl-4-phenylmethoxyphenyl)methanol
CID 164896135
N-[(3-bromo-4-phenylmethoxyphenyl)methyl]hydroxylamine
CID 117493046
N-[(3-bromo-4-phenylmethoxyphenyl)methyl]-1-phenylmethanamine;hydrochloride
CID 17156869
2-[4-[(2-bromo-4-phenylphenoxy)methyl]phenyl]acetic acid
CID 22682634

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]-5-phenyl-2,3-dihydro-1,3,4-thiadiazole?
The IUPAC name of (2S)-2-[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]-5-phenyl-2,3-dihydro-1,3,4-thiadiazole (CID 28997300) is (2S)-2-[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]-5-phenyl-2,3-dihydro-1,3,4-thiadiazole.
What is the SMILES notation for (2S)-2-[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]-5-phenyl-2,3-dihydro-1,3,4-thiadiazole?
The canonical SMILES for (2S)-2-[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]-5-phenyl-2,3-dihydro-1,3,4-thiadiazole is Fc1ccc(COc2ccc([C@H]3NN=C(c4ccccc4)S3)cc2Br)cc1.
What is the InChIKey of (2S)-2-[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]-5-phenyl-2,3-dihydro-1,3,4-thiadiazole?
The InChIKey is FSCJQHMKEUZDGN-NRFANRHFSA-N. The full InChI is InChI=1S/C21H16BrFN2OS/c22-18-12-16(21-25-24-20(27-21)15-4-2-1-3-5-15)8-11-19(18)26-13-14-6-9-17(23)10-7-14/h1-12,21,25H,13H2/t21-/m0/s1.
What are the key properties of (2S)-2-[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]-5-phenyl-2,3-dihydro-1,3,4-thiadiazole?
(2S)-2-[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]-5-phenyl-2,3-dihydro-1,3,4-thiadiazole has a molecular weight of 443.34 g/mol, XLogP of 5.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]-5-phenyl-2,3-dihydro-1,3,4-thiadiazole is sourced from PubChem (CID 28997300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).