3-[4-[6-(3-fluoro-4-methoxyphenyl)-1,3-benzothiazol-2-yl]-3-oxobutyl]benzoic acid

C25H20FNO4S — CID 58470247

IUPAC3-[4-[6-(3-fluoro-4-methoxyphenyl)-1,3-benzothiazol-2-yl]-3-oxobutyl]benzoic acid
SMILESCOc1ccc(-c2ccc3nc(CC(=O)CCc4cccc(C(=O)O)c4)sc3c2)cc1F
InChIInChI=1S/C25H20FNO4S/c1-31-22-10-7-16(12-20(22)26)17-6-9-21-23(13-17)32-24(27-21)14-19(28)8-5-15-3-2-4-18(11-15)25(29)30/h2-4,6-7,9-13H,5,8,14H2,1H3,(H,29,30)
InChIKeyTVYGFXZVKCSVTD-UHFFFAOYSA-N
MW449.50 g/mol
LogP5.55
Rot. Bonds8

About 3-[4-[6-(3-fluoro-4-methoxyphenyl)-1,3-benzothiazol-2-yl]-3-oxobutyl]benzoic acid

3-[4-[6-(3-fluoro-4-methoxyphenyl)-1,3-benzothiazol-2-yl]-3-oxobutyl]benzoic acid (PubChem CID 58470247) has the molecular formula C25H20FNO4S and a molecular weight of 449.50 g/mol. Its IUPAC name is 3-[4-[6-(3-fluoro-4-methoxyphenyl)-1,3-benzothiazol-2-yl]-3-oxobutyl]benzoic acid.

Molecular Properties

Compound Name3-[4-[6-(3-fluoro-4-methoxyphenyl)-1,3-benzothiazol-2-yl]-3-oxobutyl]benzoic acid
PubChem CID58470247
Molecular FormulaC25H20FNO4S
Molecular Weight449.50 g/mol
Exact Mass449.11
IUPAC Name3-[4-[6-(3-fluoro-4-methoxyphenyl)-1,3-benzothiazol-2-yl]-3-oxobutyl]benzoic acid
SMILESCOc1ccc(-c2ccc3nc(CC(=O)CCc4cccc(C(=O)O)c4)sc3c2)cc1F
InChIInChI=1S/C25H20FNO4S/c1-31-22-10-7-16(12-20(22)26)17-6-9-21-23(13-17)32-24(27-21)14-19(28)8-5-15-3-2-4-18(11-15)25(29)30/h2-4,6-7,9-13H,5,8,14H2,1H3,(H,29,30)
InChIKeyTVYGFXZVKCSVTD-UHFFFAOYSA-N
XLogP5.55
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.50
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-Benzothiazol-2-yl-1-(4-ethoxy-phenyl)-propan-1-one
CID 1503445
2-[2-[4-(5-Phenylpentylsulfanyl)phenoxy]acetyl]-1,3-benzothiazole-6-carboxylic acid
CID 9805642
Benzoic acid, 3-(((3R,4R)-6-((5-fluoro-2-benzothiazolyl)methoxy)-3,4-dihydro-4-hydroxy-2H-1-benzopyran-3-yl)methyl)-
CID 9956127
2-(2-(Bis(4-methoxyphenyl)methyl)-4-(4-fluorophenyl)thiazol-5-yl)acetic acid
CID 11648347
(4-Fluoro-3-hydroxyphenyl)-(6-methoxy-1,3-benzothiazol-2-yl)methanone
CID 56929162
4-Methylphenyl 2-methyl-1,3-benzothiazole-6-carboxylate
CID 976399
(E)-4-(1,3-benzothiazol-2-yl)-5-[3-[(4-methoxybenzoyl)amino]phenyl]pent-4-enoic acid
CID 6224181
3-[[(2R,3S,4S)-6-[(5-fluoro-1,3-benzothiazol-2-yl)methoxy]-4-hydroxy-2-methyl-3,4-dihydro-2H-chromen-3-yl]methyl]benzoic acid
CID 44295931
3-[[(2R,3S,4R)-6-[(5-fluoro-1,3-benzothiazol-2-yl)methoxy]-4-hydroxy-2-methyl-3,4-dihydro-2H-chromen-3-yl]methyl]benzoic acid
CID 44296051
3-[[(2S,3S,4R)-6-[(5-fluoro-1,3-benzothiazol-2-yl)methoxy]-4-hydroxy-2-methyl-3,4-dihydro-2H-chromen-3-yl]methyl]benzoic acid
CID 44296079
3-(((3S,4R)-6-((5-fluorobenzo[d]thiazol-2-yl)methoxy)-4-(hydroxymethyl)chroman-3-yl)methyl)benzoic acid
CID 49863945
(Z)-1-(3-fluoro-4-methoxyphenyl)-3-[4-(6-methoxy-1,3-benzothiazol-2-yl)-2-methylanilino]prop-2-en-1-one
CID 145993050

Frequently Asked Questions

What is the IUPAC name of 3-[4-[6-(3-fluoro-4-methoxyphenyl)-1,3-benzothiazol-2-yl]-3-oxobutyl]benzoic acid?
The IUPAC name of 3-[4-[6-(3-fluoro-4-methoxyphenyl)-1,3-benzothiazol-2-yl]-3-oxobutyl]benzoic acid (CID 58470247) is 3-[4-[6-(3-fluoro-4-methoxyphenyl)-1,3-benzothiazol-2-yl]-3-oxobutyl]benzoic acid.
What is the SMILES notation for 3-[4-[6-(3-fluoro-4-methoxyphenyl)-1,3-benzothiazol-2-yl]-3-oxobutyl]benzoic acid?
The canonical SMILES for 3-[4-[6-(3-fluoro-4-methoxyphenyl)-1,3-benzothiazol-2-yl]-3-oxobutyl]benzoic acid is COc1ccc(-c2ccc3nc(CC(=O)CCc4cccc(C(=O)O)c4)sc3c2)cc1F.
What is the InChIKey of 3-[4-[6-(3-fluoro-4-methoxyphenyl)-1,3-benzothiazol-2-yl]-3-oxobutyl]benzoic acid?
The InChIKey is TVYGFXZVKCSVTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FNO4S/c1-31-22-10-7-16(12-20(22)26)17-6-9-21-23(13-17)32-24(27-21)14-19(28)8-5-15-3-2-4-18(11-15)25(29)30/h2-4,6-7,9-13H,5,8,14H2,1H3,(H,29,30).
What are the key properties of 3-[4-[6-(3-fluoro-4-methoxyphenyl)-1,3-benzothiazol-2-yl]-3-oxobutyl]benzoic acid?
3-[4-[6-(3-fluoro-4-methoxyphenyl)-1,3-benzothiazol-2-yl]-3-oxobutyl]benzoic acid has a molecular weight of 449.50 g/mol, XLogP of 5.55, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[6-(3-fluoro-4-methoxyphenyl)-1,3-benzothiazol-2-yl]-3-oxobutyl]benzoic acid is sourced from PubChem (CID 58470247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).