2-[3-(1,3-benzothiazol-6-yl)-4-(cyclopentylmethoxy)phenyl]propanoic acid

C22H23NO3S — CID 22558687

IUPAC2-[3-(1,3-benzothiazol-6-yl)-4-(cyclopentylmethoxy)phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(OCC2CCCC2)c(-c2ccc3ncsc3c2)c1
InChIInChI=1S/C22H23NO3S/c1-14(22(24)25)16-7-9-20(26-12-15-4-2-3-5-15)18(10-16)17-6-8-19-21(11-17)27-13-23-19/h6-11,13-15H,2-5,12H2,1H3,(H,24,25)
InChIKeyABDVCECKUYCXIW-UHFFFAOYSA-N
MW381.50 g/mol
LogP5.72
Rot. Bonds6

About 2-[3-(1,3-benzothiazol-6-yl)-4-(cyclopentylmethoxy)phenyl]propanoic acid

2-[3-(1,3-benzothiazol-6-yl)-4-(cyclopentylmethoxy)phenyl]propanoic acid (PubChem CID 22558687) has the molecular formula C22H23NO3S and a molecular weight of 381.50 g/mol. Its IUPAC name is 2-[3-(1,3-benzothiazol-6-yl)-4-(cyclopentylmethoxy)phenyl]propanoic acid.

Molecular Properties

Compound Name2-[3-(1,3-benzothiazol-6-yl)-4-(cyclopentylmethoxy)phenyl]propanoic acid
PubChem CID22558687
Molecular FormulaC22H23NO3S
Molecular Weight381.50 g/mol
Exact Mass381.14
IUPAC Name2-[3-(1,3-benzothiazol-6-yl)-4-(cyclopentylmethoxy)phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(OCC2CCCC2)c(-c2ccc3ncsc3c2)c1
InChIInChI=1S/C22H23NO3S/c1-14(22(24)25)16-7-9-20(26-12-15-4-2-3-5-15)18(10-16)17-6-8-19-21(11-17)27-13-23-19/h6-11,13-15H,2-5,12H2,1H3,(H,24,25)
InChIKeyABDVCECKUYCXIW-UHFFFAOYSA-N
XLogP5.72
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.50
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Tazasubrate
CID 174749
3-(1,3-Benzothiazol-2-yl)-4-(4-methoxyphenyl)butanoic acid
CID 164627265
(E)-3-(1,3-benzothiazol-2-yl)-4-(2-propan-2-yloxyphenyl)but-3-enoic acid
CID 5787584
(E)-3-(1,3-benzothiazol-2-yl)-4-(2-ethoxyphenyl)but-3-enoic acid
CID 6064552
(2-Methylphenyl) 1,3-benzothiazole-6-carboxylate
CID 2392195
1,3-benzothiazol-6-yl-[(3R)-3-(2,3-dihydro-1-benzofuran-5-yl)pyrrolidin-1-yl]methanone
CID 129565244
2-[3-[3-[[6-(Trifluoromethyl)-1,3-benzothiazol-2-yl]methoxy]phenyl]phenyl]acetic acid
CID 10411141
3-[2-Methyl-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-6-yl]methoxy]phenyl]propanoic acid
CID 10457474
3-[2-Ethyl-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-6-yl]methoxy]phenyl]propanoic acid
CID 11755117
2-[4-[4-(1,3-Benzothiazol-2-ylmethoxy)phenyl]-3-fluorophenyl]acetic acid
CID 18956561
[3-Fluoro-4-(6-hexyl-1,3-benzothiazol-2-yl)phenyl] heptanoate
CID 19100363
3-[3-(2-Amino-1,3-benzothiazol-6-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid
CID 22558873

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,3-benzothiazol-6-yl)-4-(cyclopentylmethoxy)phenyl]propanoic acid?
The IUPAC name of 2-[3-(1,3-benzothiazol-6-yl)-4-(cyclopentylmethoxy)phenyl]propanoic acid (CID 22558687) is 2-[3-(1,3-benzothiazol-6-yl)-4-(cyclopentylmethoxy)phenyl]propanoic acid.
What is the SMILES notation for 2-[3-(1,3-benzothiazol-6-yl)-4-(cyclopentylmethoxy)phenyl]propanoic acid?
The canonical SMILES for 2-[3-(1,3-benzothiazol-6-yl)-4-(cyclopentylmethoxy)phenyl]propanoic acid is CC(C(=O)O)c1ccc(OCC2CCCC2)c(-c2ccc3ncsc3c2)c1.
What is the InChIKey of 2-[3-(1,3-benzothiazol-6-yl)-4-(cyclopentylmethoxy)phenyl]propanoic acid?
The InChIKey is ABDVCECKUYCXIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO3S/c1-14(22(24)25)16-7-9-20(26-12-15-4-2-3-5-15)18(10-16)17-6-8-19-21(11-17)27-13-23-19/h6-11,13-15H,2-5,12H2,1H3,(H,24,25).
What are the key properties of 2-[3-(1,3-benzothiazol-6-yl)-4-(cyclopentylmethoxy)phenyl]propanoic acid?
2-[3-(1,3-benzothiazol-6-yl)-4-(cyclopentylmethoxy)phenyl]propanoic acid has a molecular weight of 381.50 g/mol, XLogP of 5.72, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,3-benzothiazol-6-yl)-4-(cyclopentylmethoxy)phenyl]propanoic acid is sourced from PubChem (CID 22558687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).