2-[3-[2-[[3-(4-fluorophenoxy)phenyl]methyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]indol-1-yl]acetic acid

C30H23FN2O5S — CID 59753820

IUPAC2-[3-[2-[[3-(4-fluorophenoxy)phenyl]methyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]indol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(C2c3ccccc3S(=O)(=O)N2Cc2cccc(Oc3ccc(F)cc3)c2)c2ccccc21
InChIInChI=1S/C30H23FN2O5S/c31-21-12-14-22(15-13-21)38-23-7-5-6-20(16-23)17-33-30(25-9-2-4-11-28(25)39(33,36)37)26-18-32(19-29(34)35)27-10-3-1-8-24(26)27/h1-16,18,30H,17,19H2,(H,34,35)
InChIKeyXDXHPTNANWONCT-UHFFFAOYSA-N
MW542.59 g/mol
LogP5.95
Rot. Bonds7

About 2-[3-[2-[[3-(4-fluorophenoxy)phenyl]methyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]indol-1-yl]acetic acid

2-[3-[2-[[3-(4-fluorophenoxy)phenyl]methyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]indol-1-yl]acetic acid (PubChem CID 59753820) has the molecular formula C30H23FN2O5S and a molecular weight of 542.59 g/mol. Its IUPAC name is 2-[3-[2-[[3-(4-fluorophenoxy)phenyl]methyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]indol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[2-[[3-(4-fluorophenoxy)phenyl]methyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]indol-1-yl]acetic acid
PubChem CID59753820
Molecular FormulaC30H23FN2O5S
Molecular Weight542.59 g/mol
Exact Mass542.13
IUPAC Name2-[3-[2-[[3-(4-fluorophenoxy)phenyl]methyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]indol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(C2c3ccccc3S(=O)(=O)N2Cc2cccc(Oc3ccc(F)cc3)c2)c2ccccc21
InChIInChI=1S/C30H23FN2O5S/c31-21-12-14-22(15-13-21)38-23-7-5-6-20(16-23)17-33-30(25-9-2-4-11-28(25)39(33,36)37)26-18-32(19-29(34)35)27-10-3-1-8-24(26)27/h1-16,18,30H,17,19H2,(H,34,35)
InChIKeyXDXHPTNANWONCT-UHFFFAOYSA-N
XLogP5.95
TPSA88.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.59
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[3-[2-[[3-(4-fluorophenoxy)phenyl]methyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]indol-1-yl]acetic acid with MolForge

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Related Compounds

2-[3-[1,1-dioxo-2-(2-phenylethyl)-3H-1,2-benzothiazol-3-yl]-5-methoxyindol-1-yl]acetic acid
CID 59753843
2-[3-[2-(3-methylbutyl)-1,1-dioxo-3H-1,2-benzothiazol-3-yl]indol-1-yl]acetic acid
CID 46890032
2-[3-(4-fluorophenoxy)phenyl]acetic acid
CID 138754182
2-[3-(2-benzyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl)-1H-indol-2-yl]acetic acid
CID 90956722
2-[5-fluoro-2-methyl-3-[(3-phenoxyphenyl)methyl]indol-1-yl]acetic acid
CID 67159554
2-[1-[(3-methoxyphenyl)methyl]indol-3-yl]acetic acid
CID 43825861
3-[(4-fluorophenyl)methyl-[(3-phenoxyphenyl)methyl]amino]propanoic acid
CID 23856943
6,8-dichloro-1,1-dioxo-2-[(3-phenoxyphenyl)methyl]-3,4-dihydro-1λ6,2,4-benzothiadiazine-3-carboxylic acid
CID 10435230
(3R)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-3-(3-phenoxyphenyl)-1-pyrrolidin-1-ylpropan-1-one
CID 93064403
1-fluoro-4-[3-(6-phenylhexyl)phenoxy]benzene
CID 58531395
2-[3-(4-fluorophenoxy)phenyl]acetaldehyde
CID 170962590
2-[1-benzyl-5-[3-(3-phenoxyphenoxy)propoxy]indol-3-yl]acetic acid
CID 122183553

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[[3-(4-fluorophenoxy)phenyl]methyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]indol-1-yl]acetic acid?
The IUPAC name of 2-[3-[2-[[3-(4-fluorophenoxy)phenyl]methyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]indol-1-yl]acetic acid (CID 59753820) is 2-[3-[2-[[3-(4-fluorophenoxy)phenyl]methyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]indol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[2-[[3-(4-fluorophenoxy)phenyl]methyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]indol-1-yl]acetic acid?
The canonical SMILES for 2-[3-[2-[[3-(4-fluorophenoxy)phenyl]methyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]indol-1-yl]acetic acid is O=C(O)Cn1cc(C2c3ccccc3S(=O)(=O)N2Cc2cccc(Oc3ccc(F)cc3)c2)c2ccccc21.
What is the InChIKey of 2-[3-[2-[[3-(4-fluorophenoxy)phenyl]methyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]indol-1-yl]acetic acid?
The InChIKey is XDXHPTNANWONCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23FN2O5S/c31-21-12-14-22(15-13-21)38-23-7-5-6-20(16-23)17-33-30(25-9-2-4-11-28(25)39(33,36)37)26-18-32(19-29(34)35)27-10-3-1-8-24(26)27/h1-16,18,30H,17,19H2,(H,34,35).
What are the key properties of 2-[3-[2-[[3-(4-fluorophenoxy)phenyl]methyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]indol-1-yl]acetic acid?
2-[3-[2-[[3-(4-fluorophenoxy)phenyl]methyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]indol-1-yl]acetic acid has a molecular weight of 542.59 g/mol, XLogP of 5.95, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[[3-(4-fluorophenoxy)phenyl]methyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]indol-1-yl]acetic acid is sourced from PubChem (CID 59753820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).