methyl 3-[3-(1,2-benzothiazol-5-yl)-4-cyclopentyloxyphenyl]propanoate

C22H23NO3S — CID 22558907

IUPACmethyl 3-[3-(1,2-benzothiazol-5-yl)-4-cyclopentyloxyphenyl]propanoate
SMILESCOC(=O)CCc1ccc(OC2CCCC2)c(-c2ccc3sncc3c2)c1
InChIInChI=1S/C22H23NO3S/c1-25-22(24)11-7-15-6-9-20(26-18-4-2-3-5-18)19(12-15)16-8-10-21-17(13-16)14-23-27-21/h6,8-10,12-14,18H,2-5,7,11H2,1H3
InChIKeyPLHATFUZYYXAIO-UHFFFAOYSA-N
MW381.50 g/mol
LogP5.39
Rot. Bonds6

About methyl 3-[3-(1,2-benzothiazol-5-yl)-4-cyclopentyloxyphenyl]propanoate

methyl 3-[3-(1,2-benzothiazol-5-yl)-4-cyclopentyloxyphenyl]propanoate (PubChem CID 22558907) has the molecular formula C22H23NO3S and a molecular weight of 381.50 g/mol. Its IUPAC name is methyl 3-[3-(1,2-benzothiazol-5-yl)-4-cyclopentyloxyphenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[3-(1,2-benzothiazol-5-yl)-4-cyclopentyloxyphenyl]propanoate
PubChem CID22558907
Molecular FormulaC22H23NO3S
Molecular Weight381.50 g/mol
Exact Mass381.14
IUPAC Namemethyl 3-[3-(1,2-benzothiazol-5-yl)-4-cyclopentyloxyphenyl]propanoate
SMILESCOC(=O)CCc1ccc(OC2CCCC2)c(-c2ccc3sncc3c2)c1
InChIInChI=1S/C22H23NO3S/c1-25-22(24)11-7-15-6-9-20(26-18-4-2-3-5-18)19(12-15)16-8-10-21-17(13-16)14-23-27-21/h6,8-10,12-14,18H,2-5,7,11H2,1H3
InChIKeyPLHATFUZYYXAIO-UHFFFAOYSA-N
XLogP5.39
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.50
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(1,2-benzothiazol-5-yl)-4-cyclopentyloxyphenyl]propanoate?
The IUPAC name of methyl 3-[3-(1,2-benzothiazol-5-yl)-4-cyclopentyloxyphenyl]propanoate (CID 22558907) is methyl 3-[3-(1,2-benzothiazol-5-yl)-4-cyclopentyloxyphenyl]propanoate.
What is the SMILES notation for methyl 3-[3-(1,2-benzothiazol-5-yl)-4-cyclopentyloxyphenyl]propanoate?
The canonical SMILES for methyl 3-[3-(1,2-benzothiazol-5-yl)-4-cyclopentyloxyphenyl]propanoate is COC(=O)CCc1ccc(OC2CCCC2)c(-c2ccc3sncc3c2)c1.
What is the InChIKey of methyl 3-[3-(1,2-benzothiazol-5-yl)-4-cyclopentyloxyphenyl]propanoate?
The InChIKey is PLHATFUZYYXAIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO3S/c1-25-22(24)11-7-15-6-9-20(26-18-4-2-3-5-18)19(12-15)16-8-10-21-17(13-16)14-23-27-21/h6,8-10,12-14,18H,2-5,7,11H2,1H3.
What are the key properties of methyl 3-[3-(1,2-benzothiazol-5-yl)-4-cyclopentyloxyphenyl]propanoate?
methyl 3-[3-(1,2-benzothiazol-5-yl)-4-cyclopentyloxyphenyl]propanoate has a molecular weight of 381.50 g/mol, XLogP of 5.39, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(1,2-benzothiazol-5-yl)-4-cyclopentyloxyphenyl]propanoate is sourced from PubChem (CID 22558907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).