propan-2-yl 7-[(1R,2R,3R,5S)-2-[3-(5-fluoro-1,3-benzothiazol-2-yl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoate

C25H36FNO5S — CID 59734621

IUPACpropan-2-yl 7-[(1R,2R,3R,5S)-2-[3-(5-fluoro-1,3-benzothiazol-2-yl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoate
SMILESCC(C)OC(=O)CCCCCC[C@@H]1[C@@H](CCC(O)c2nc3cc(F)ccc3s2)[C@H](O)C[C@@H]1O
InChIInChI=1S/C25H36FNO5S/c1-15(2)32-24(31)8-6-4-3-5-7-17-18(22(30)14-21(17)29)10-11-20(28)25-27-19-13-16(26)9-12-23(19)33-25/h9,12-13,15,17-18,20-22,28-30H,3-8,10-11,14H2,1-2H3/t17-,18-,20?,21+,22-/m1/s1
InChIKeyNJKMLFPFODVQHG-PCYYLRNMSA-N
MW481.63 g/mol
LogP4.90
Rot. Bonds12

About propan-2-yl 7-[(1R,2R,3R,5S)-2-[3-(5-fluoro-1,3-benzothiazol-2-yl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoate

propan-2-yl 7-[(1R,2R,3R,5S)-2-[3-(5-fluoro-1,3-benzothiazol-2-yl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoate (PubChem CID 59734621) has the molecular formula C25H36FNO5S and a molecular weight of 481.63 g/mol. Its IUPAC name is propan-2-yl 7-[(1R,2R,3R,5S)-2-[3-(5-fluoro-1,3-benzothiazol-2-yl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoate.

Molecular Properties

Compound Namepropan-2-yl 7-[(1R,2R,3R,5S)-2-[3-(5-fluoro-1,3-benzothiazol-2-yl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoate
PubChem CID59734621
Molecular FormulaC25H36FNO5S
Molecular Weight481.63 g/mol
Exact Mass481.23
IUPAC Namepropan-2-yl 7-[(1R,2R,3R,5S)-2-[3-(5-fluoro-1,3-benzothiazol-2-yl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoate
SMILESCC(C)OC(=O)CCCCCC[C@@H]1[C@@H](CCC(O)c2nc3cc(F)ccc3s2)[C@H](O)C[C@@H]1O
InChIInChI=1S/C25H36FNO5S/c1-15(2)32-24(31)8-6-4-3-5-7-17-18(22(30)14-21(17)29)10-11-20(28)25-27-19-13-16(26)9-12-23(19)33-25/h9,12-13,15,17-18,20-22,28-30H,3-8,10-11,14H2,1-2H3/t17-,18-,20?,21+,22-/m1/s1
InChIKeyNJKMLFPFODVQHG-PCYYLRNMSA-N
XLogP4.90
TPSA99.88 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.63
LogP ≤ 54.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 propan-2-yl 7-[(1R,2R,3R,5S)-2-[3-(5-fluoro-1,3-benzothiazol-2-yl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoate?
The IUPAC name of propan-2-yl 7-[(1R,2R,3R,5S)-2-[3-(5-fluoro-1,3-benzothiazol-2-yl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoate (CID 59734621) is propan-2-yl 7-[(1R,2R,3R,5S)-2-[3-(5-fluoro-1,3-benzothiazol-2-yl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoate.
What is the SMILES notation for propan-2-yl 7-[(1R,2R,3R,5S)-2-[3-(5-fluoro-1,3-benzothiazol-2-yl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoate?
The canonical SMILES for propan-2-yl 7-[(1R,2R,3R,5S)-2-[3-(5-fluoro-1,3-benzothiazol-2-yl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoate is CC(C)OC(=O)CCCCCC[C@@H]1[C@@H](CCC(O)c2nc3cc(F)ccc3s2)[C@H](O)C[C@@H]1O.
What is the InChIKey of propan-2-yl 7-[(1R,2R,3R,5S)-2-[3-(5-fluoro-1,3-benzothiazol-2-yl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoate?
The InChIKey is NJKMLFPFODVQHG-PCYYLRNMSA-N. The full InChI is InChI=1S/C25H36FNO5S/c1-15(2)32-24(31)8-6-4-3-5-7-17-18(22(30)14-21(17)29)10-11-20(28)25-27-19-13-16(26)9-12-23(19)33-25/h9,12-13,15,17-18,20-22,28-30H,3-8,10-11,14H2,1-2H3/t17-,18-,20?,21+,22-/m1/s1.
What are the key properties of propan-2-yl 7-[(1R,2R,3R,5S)-2-[3-(5-fluoro-1,3-benzothiazol-2-yl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoate?
propan-2-yl 7-[(1R,2R,3R,5S)-2-[3-(5-fluoro-1,3-benzothiazol-2-yl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoate has a molecular weight of 481.63 g/mol, XLogP of 4.90, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 7-[(1R,2R,3R,5S)-2-[3-(5-fluoro-1,3-benzothiazol-2-yl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoate is sourced from PubChem (CID 59734621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).