2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]-1,3-benzothiazole

C21H16FNO2S — CID 2974783

IUPAC2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]-1,3-benzothiazole
SMILESCOc1cc(-c2nc3ccccc3s2)ccc1OCc1cccc(F)c1
InChIInChI=1S/C21H16FNO2S/c1-24-19-12-15(21-23-17-7-2-3-8-20(17)26-21)9-10-18(19)25-13-14-5-4-6-16(22)11-14/h2-12H,13H2,1H3
InChIKeyTXAPNNUQUVYNEL-UHFFFAOYSA-N
MW365.43 g/mol
LogP5.69
Rot. Bonds5

About 2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]-1,3-benzothiazole

2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]-1,3-benzothiazole (PubChem CID 2974783) has the molecular formula C21H16FNO2S and a molecular weight of 365.43 g/mol. Its IUPAC name is 2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]-1,3-benzothiazole
PubChem CID2974783
Molecular FormulaC21H16FNO2S
Molecular Weight365.43 g/mol
Exact Mass365.09
IUPAC Name2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]-1,3-benzothiazole
SMILESCOc1cc(-c2nc3ccccc3s2)ccc1OCc1cccc(F)c1
InChIInChI=1S/C21H16FNO2S/c1-24-19-12-15(21-23-17-7-2-3-8-20(17)26-21)9-10-18(19)25-13-14-5-4-6-16(22)11-14/h2-12H,13H2,1H3
InChIKeyTXAPNNUQUVYNEL-UHFFFAOYSA-N
XLogP5.69
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.43
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-ethoxy-4-phenylmethoxyphenyl)-1,3-benzothiazole
CID 126197669
2-[4-[(3-fluoro-4-methoxyphenyl)methoxy]phenyl]-1,3-benzothiazole
CID 7919383
2-[4-[2-(4-tert-butylphenoxy)ethoxy]-3-methoxyphenyl]-1,3-benzothiazole
CID 126263509
2-(3,4,5-trimethoxyphenyl)-1,3-benzothiazole
CID 160986314
2-(3,4,5-trimethoxyphenyl)-1,3-benzothiazole
CID 627307
5-(1,3-benzothiazol-2-yl)-2-methoxyphenol
CID 161368549
2-[4-[3-(3-fluorophenyl)phenyl]phenyl]-1,3-benzothiazole
CID 171056559
4-(1,3-benzothiazol-2-yl)-2-[5-(1,3-benzothiazol-2-yl)-2-hydroxy-3-methoxyphenyl]-6-methoxyphenol
CID 135767121
3-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]-5-(2-methylphenyl)-1,2,4-oxadiazole
CID 83289458
2-[4-(1,3-benzothiazol-2-yl)-2-methoxyphenoxy]butanoate
CID 22307125
4-(chloromethyl)-1-[(3-fluorophenyl)methoxy]-2-methoxybenzene
CID 29053593
2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]-N-(4-methylphenyl)-1,3-thiazole-4-carboxamide
CID 42865930

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]-1,3-benzothiazole?
The IUPAC name of 2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]-1,3-benzothiazole (CID 2974783) is 2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]-1,3-benzothiazole?
The canonical SMILES for 2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]-1,3-benzothiazole is COc1cc(-c2nc3ccccc3s2)ccc1OCc1cccc(F)c1.
What is the InChIKey of 2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]-1,3-benzothiazole?
The InChIKey is TXAPNNUQUVYNEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FNO2S/c1-24-19-12-15(21-23-17-7-2-3-8-20(17)26-21)9-10-18(19)25-13-14-5-4-6-16(22)11-14/h2-12H,13H2,1H3.
What are the key properties of 2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]-1,3-benzothiazole?
2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]-1,3-benzothiazole has a molecular weight of 365.43 g/mol, XLogP of 5.69, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]-1,3-benzothiazole is sourced from PubChem (CID 2974783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).