7-[2-[3-(1,3-benzothiazol-2-yl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoic acid

C22H31NO5S — CID 21132781

IUPAC7-[2-[3-(1,3-benzothiazol-2-yl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoic acid
SMILESO=C(O)CCCCCCC1C(O)CC(O)C1CCC(O)c1nc2ccccc2s1
InChIInChI=1S/C22H31NO5S/c24-17(22-23-16-8-5-6-9-20(16)29-22)12-11-15-14(18(25)13-19(15)26)7-3-1-2-4-10-21(27)28/h5-6,8-9,14-15,17-19,24-26H,1-4,7,10-13H2,(H,27,28)
InChIKeyFUUQYYSQBLWYLA-UHFFFAOYSA-N
MW421.56 g/mol
LogP3.89
Rot. Bonds11

About 7-[2-[3-(1,3-benzothiazol-2-yl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoic acid

7-[2-[3-(1,3-benzothiazol-2-yl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoic acid (PubChem CID 21132781) has the molecular formula C22H31NO5S and a molecular weight of 421.56 g/mol. Its IUPAC name is 7-[2-[3-(1,3-benzothiazol-2-yl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoic acid.

Molecular Properties

Compound Name7-[2-[3-(1,3-benzothiazol-2-yl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoic acid
PubChem CID21132781
Molecular FormulaC22H31NO5S
Molecular Weight421.56 g/mol
Exact Mass421.19
IUPAC Name7-[2-[3-(1,3-benzothiazol-2-yl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoic acid
SMILESO=C(O)CCCCCCC1C(O)CC(O)C1CCC(O)c1nc2ccccc2s1
InChIInChI=1S/C22H31NO5S/c24-17(22-23-16-8-5-6-9-20(16)29-22)12-11-15-14(18(25)13-19(15)26)7-3-1-2-4-10-21(27)28/h5-6,8-9,14-15,17-19,24-26H,1-4,7,10-13H2,(H,27,28)
InChIKeyFUUQYYSQBLWYLA-UHFFFAOYSA-N
XLogP3.89
TPSA110.88 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.56
LogP ≤ 53.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[2-[3-(1,3-benzothiazol-2-yl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoic acid?
The IUPAC name of 7-[2-[3-(1,3-benzothiazol-2-yl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoic acid (CID 21132781) is 7-[2-[3-(1,3-benzothiazol-2-yl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoic acid.
What is the SMILES notation for 7-[2-[3-(1,3-benzothiazol-2-yl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoic acid?
The canonical SMILES for 7-[2-[3-(1,3-benzothiazol-2-yl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoic acid is O=C(O)CCCCCCC1C(O)CC(O)C1CCC(O)c1nc2ccccc2s1.
What is the InChIKey of 7-[2-[3-(1,3-benzothiazol-2-yl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoic acid?
The InChIKey is FUUQYYSQBLWYLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31NO5S/c24-17(22-23-16-8-5-6-9-20(16)29-22)12-11-15-14(18(25)13-19(15)26)7-3-1-2-4-10-21(27)28/h5-6,8-9,14-15,17-19,24-26H,1-4,7,10-13H2,(H,27,28).
What are the key properties of 7-[2-[3-(1,3-benzothiazol-2-yl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoic acid?
7-[2-[3-(1,3-benzothiazol-2-yl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoic acid has a molecular weight of 421.56 g/mol, XLogP of 3.89, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[3-(1,3-benzothiazol-2-yl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoic acid is sourced from PubChem (CID 21132781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).