2-[[5-chloro-1-[(2-methyl-1,3-benzothiazol-7-yl)sulfonyl]indol-2-yl]methoxy]-2-methylbutanoic acid

C22H21ClN2O5S2 — CID 142778959

IUPAC2-[[5-chloro-1-[(2-methyl-1,3-benzothiazol-7-yl)sulfonyl]indol-2-yl]methoxy]-2-methylbutanoic acid
SMILESCCC(C)(OCc1cc2cc(Cl)ccc2n1S(=O)(=O)c1cccc2nc(C)sc12)C(=O)O
InChIInChI=1S/C22H21ClN2O5S2/c1-4-22(3,21(26)27)30-12-16-11-14-10-15(23)8-9-18(14)25(16)32(28,29)19-7-5-6-17-20(19)31-13(2)24-17/h5-11H,4,12H2,1-3H3,(H,26,27)
InChIKeyANZIXTOSVWQUPD-UHFFFAOYSA-N
MW493.01 g/mol
LogP5.22
Rot. Bonds7

About 2-[[5-chloro-1-[(2-methyl-1,3-benzothiazol-7-yl)sulfonyl]indol-2-yl]methoxy]-2-methylbutanoic acid

2-[[5-chloro-1-[(2-methyl-1,3-benzothiazol-7-yl)sulfonyl]indol-2-yl]methoxy]-2-methylbutanoic acid (PubChem CID 142778959) has the molecular formula C22H21ClN2O5S2 and a molecular weight of 493.01 g/mol. Its IUPAC name is 2-[[5-chloro-1-[(2-methyl-1,3-benzothiazol-7-yl)sulfonyl]indol-2-yl]methoxy]-2-methylbutanoic acid.

Molecular Properties

Compound Name2-[[5-chloro-1-[(2-methyl-1,3-benzothiazol-7-yl)sulfonyl]indol-2-yl]methoxy]-2-methylbutanoic acid
PubChem CID142778959
Molecular FormulaC22H21ClN2O5S2
Molecular Weight493.01 g/mol
Exact Mass492.06
IUPAC Name2-[[5-chloro-1-[(2-methyl-1,3-benzothiazol-7-yl)sulfonyl]indol-2-yl]methoxy]-2-methylbutanoic acid
SMILESCCC(C)(OCc1cc2cc(Cl)ccc2n1S(=O)(=O)c1cccc2nc(C)sc12)C(=O)O
InChIInChI=1S/C22H21ClN2O5S2/c1-4-22(3,21(26)27)30-12-16-11-14-10-15(23)8-9-18(14)25(16)32(28,29)19-7-5-6-17-20(19)31-13(2)24-17/h5-11H,4,12H2,1-3H3,(H,26,27)
InChIKeyANZIXTOSVWQUPD-UHFFFAOYSA-N
XLogP5.22
TPSA98.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.01
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[[5-chloro-1-[(2-methyl-1,3-benzothiazol-7-yl)sulfonyl]indol-2-yl]methoxy]-2-methylbutanoic acid with MolForge

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Related Compounds

3-[5-chloro-1-[(2-methyl-1,3-benzothiazol-7-yl)sulfonyl]indol-2-yl]propanoic acid
CID 68677335
2-methyl-2-[[1-[(2-methyl-1,3-benzothiazol-7-yl)sulfonyl]-5-(trifluoromethyl)indol-2-yl]methoxy]propanoic acid
CID 68677417
2-[[5-chloro-1-(2,3-dichlorophenyl)sulfonylpyrrolo[3,2-b]pyridin-2-yl]methoxy]-2-methylpropanoic acid
CID 87538725
methyl 2-[[1-(benzenesulfonyl)-5-chloroindol-2-yl]methoxy]acetate
CID 68676184
3-[5-chloro-1-(3-methylphenyl)sulfonylindol-2-yl]propanoic acid
CID 68675467
2-[[1-(benzenesulfonyl)-5-chloropyrrolo[3,2-b]pyridin-2-yl]methoxy]-2-methylpropanoic acid
CID 87537964
methyl 2-[[5-chloro-1-(2,3-dichlorophenyl)sulfonylpyrrolo[3,2-b]pyridin-2-yl]methoxy]-2-methylpropanoate
CID 142784040
2-[[5-chloro-1-(4-methoxyphenyl)sulfonylpyrrolo[3,2-b]pyridin-2-yl]methoxy]-2-methylpropanoic acid
CID 87538349
4-[[5-chloro-1-[(6-phenoxy-3-pyridinyl)sulfonyl]indol-2-yl]methyl]benzoic acid
CID 70662928
ethyl (E)-3-(5-chloro-1-pyridin-2-ylsulfonylindol-2-yl)prop-2-enoate
CID 102227929
2-methyl-2-phenylmethoxybutanoic acid
CID 14683642
4-[5-chloro-1-(3-propan-2-ylphenyl)sulfonylindol-2-yl]butanoic acid
CID 44600159

Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-1-[(2-methyl-1,3-benzothiazol-7-yl)sulfonyl]indol-2-yl]methoxy]-2-methylbutanoic acid?
The IUPAC name of 2-[[5-chloro-1-[(2-methyl-1,3-benzothiazol-7-yl)sulfonyl]indol-2-yl]methoxy]-2-methylbutanoic acid (CID 142778959) is 2-[[5-chloro-1-[(2-methyl-1,3-benzothiazol-7-yl)sulfonyl]indol-2-yl]methoxy]-2-methylbutanoic acid.
What is the SMILES notation for 2-[[5-chloro-1-[(2-methyl-1,3-benzothiazol-7-yl)sulfonyl]indol-2-yl]methoxy]-2-methylbutanoic acid?
The canonical SMILES for 2-[[5-chloro-1-[(2-methyl-1,3-benzothiazol-7-yl)sulfonyl]indol-2-yl]methoxy]-2-methylbutanoic acid is CCC(C)(OCc1cc2cc(Cl)ccc2n1S(=O)(=O)c1cccc2nc(C)sc12)C(=O)O.
What is the InChIKey of 2-[[5-chloro-1-[(2-methyl-1,3-benzothiazol-7-yl)sulfonyl]indol-2-yl]methoxy]-2-methylbutanoic acid?
The InChIKey is ANZIXTOSVWQUPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2O5S2/c1-4-22(3,21(26)27)30-12-16-11-14-10-15(23)8-9-18(14)25(16)32(28,29)19-7-5-6-17-20(19)31-13(2)24-17/h5-11H,4,12H2,1-3H3,(H,26,27).
What are the key properties of 2-[[5-chloro-1-[(2-methyl-1,3-benzothiazol-7-yl)sulfonyl]indol-2-yl]methoxy]-2-methylbutanoic acid?
2-[[5-chloro-1-[(2-methyl-1,3-benzothiazol-7-yl)sulfonyl]indol-2-yl]methoxy]-2-methylbutanoic acid has a molecular weight of 493.01 g/mol, XLogP of 5.22, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-chloro-1-[(2-methyl-1,3-benzothiazol-7-yl)sulfonyl]indol-2-yl]methoxy]-2-methylbutanoic acid is sourced from PubChem (CID 142778959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).