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

C31H24FNO4S — CID 58470204

IUPAC3-[4-[6-(3-fluoro-4-phenylmethoxyphenyl)-1,3-benzothiazol-2-yl]-3-oxobutyl]benzoic acid
SMILESO=C(CCc1cccc(C(=O)O)c1)Cc1nc2ccc(-c3ccc(OCc4ccccc4)c(F)c3)cc2s1
InChIInChI=1S/C31H24FNO4S/c32-26-16-22(11-14-28(26)37-19-21-5-2-1-3-6-21)23-10-13-27-29(17-23)38-30(33-27)18-25(34)12-9-20-7-4-8-24(15-20)31(35)36/h1-8,10-11,13-17H,9,12,18-19H2,(H,35,36)
InChIKeyFGRQJRXRNSCESQ-UHFFFAOYSA-N
MW525.60 g/mol
LogP7.12
Rot. Bonds10

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

3-[4-[6-(3-fluoro-4-phenylmethoxyphenyl)-1,3-benzothiazol-2-yl]-3-oxobutyl]benzoic acid (PubChem CID 58470204) has the molecular formula C31H24FNO4S and a molecular weight of 525.60 g/mol. Its IUPAC name is 3-[4-[6-(3-fluoro-4-phenylmethoxyphenyl)-1,3-benzothiazol-2-yl]-3-oxobutyl]benzoic acid.

Molecular Properties

Compound Name3-[4-[6-(3-fluoro-4-phenylmethoxyphenyl)-1,3-benzothiazol-2-yl]-3-oxobutyl]benzoic acid
PubChem CID58470204
Molecular FormulaC31H24FNO4S
Molecular Weight525.60 g/mol
Exact Mass525.14
IUPAC Name3-[4-[6-(3-fluoro-4-phenylmethoxyphenyl)-1,3-benzothiazol-2-yl]-3-oxobutyl]benzoic acid
SMILESO=C(CCc1cccc(C(=O)O)c1)Cc1nc2ccc(-c3ccc(OCc4ccccc4)c(F)c3)cc2s1
InChIInChI=1S/C31H24FNO4S/c32-26-16-22(11-14-28(26)37-19-21-5-2-1-3-6-21)23-10-13-27-29(17-23)38-30(33-27)18-25(34)12-9-20-7-4-8-24(15-20)31(35)36/h1-8,10-11,13-17H,9,12,18-19H2,(H,35,36)
InChIKeyFGRQJRXRNSCESQ-UHFFFAOYSA-N
XLogP7.12
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.60
LogP ≤ 57.12
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
4,4-Bis[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]pentanoic acid
CID 44341003
4-Methylphenyl 2-methyl-1,3-benzothiazole-6-carboxylate
CID 976399
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
[3-[[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]methyl]phenyl] benzoate
CID 57391593
4-[3-(7-Benzothiazol-2-yl-5-furan-3-yl-naphthalen-2-yloxymethyl)-phenyl]-tetrahydro-pyran-4-ol
CID 44351658
(4-Acetylphenyl) 3-(1,3-benzothiazol-2-yl)propanoate
CID 2400086

Frequently Asked Questions

What is the IUPAC name of 3-[4-[6-(3-fluoro-4-phenylmethoxyphenyl)-1,3-benzothiazol-2-yl]-3-oxobutyl]benzoic acid?
The IUPAC name of 3-[4-[6-(3-fluoro-4-phenylmethoxyphenyl)-1,3-benzothiazol-2-yl]-3-oxobutyl]benzoic acid (CID 58470204) is 3-[4-[6-(3-fluoro-4-phenylmethoxyphenyl)-1,3-benzothiazol-2-yl]-3-oxobutyl]benzoic acid.
What is the SMILES notation for 3-[4-[6-(3-fluoro-4-phenylmethoxyphenyl)-1,3-benzothiazol-2-yl]-3-oxobutyl]benzoic acid?
The canonical SMILES for 3-[4-[6-(3-fluoro-4-phenylmethoxyphenyl)-1,3-benzothiazol-2-yl]-3-oxobutyl]benzoic acid is O=C(CCc1cccc(C(=O)O)c1)Cc1nc2ccc(-c3ccc(OCc4ccccc4)c(F)c3)cc2s1.
What is the InChIKey of 3-[4-[6-(3-fluoro-4-phenylmethoxyphenyl)-1,3-benzothiazol-2-yl]-3-oxobutyl]benzoic acid?
The InChIKey is FGRQJRXRNSCESQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24FNO4S/c32-26-16-22(11-14-28(26)37-19-21-5-2-1-3-6-21)23-10-13-27-29(17-23)38-30(33-27)18-25(34)12-9-20-7-4-8-24(15-20)31(35)36/h1-8,10-11,13-17H,9,12,18-19H2,(H,35,36).
What are the key properties of 3-[4-[6-(3-fluoro-4-phenylmethoxyphenyl)-1,3-benzothiazol-2-yl]-3-oxobutyl]benzoic acid?
3-[4-[6-(3-fluoro-4-phenylmethoxyphenyl)-1,3-benzothiazol-2-yl]-3-oxobutyl]benzoic acid has a molecular weight of 525.60 g/mol, XLogP of 7.12, 10 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-phenylmethoxyphenyl)-1,3-benzothiazol-2-yl]-3-oxobutyl]benzoic acid is sourced from PubChem (CID 58470204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).