7-[(1R,5R)-2-oxo-5-[2-(1,3-thiazol-2-yl)ethenyl]cyclopentyl]heptanoic acid

C17H23NO3S — CID 70005807

IUPAC7-[(1R,5R)-2-oxo-5-[2-(1,3-thiazol-2-yl)ethenyl]cyclopentyl]heptanoic acid
SMILESO=C(O)CCCCCC[C@H]1C(=O)CC[C@@H]1C=Cc1nccs1
InChIInChI=1S/C17H23NO3S/c19-15-9-7-13(8-10-16-18-11-12-22-16)14(15)5-3-1-2-4-6-17(20)21/h8,10-14H,1-7,9H2,(H,20,21)/t13-,14-/m1/s1
InChIKeyXDLSSJYFKPRCIB-ZIAGYGMSSA-N
MW321.44 g/mol
LogP4.18
Rot. Bonds9

About 7-[(1R,5R)-2-oxo-5-[2-(1,3-thiazol-2-yl)ethenyl]cyclopentyl]heptanoic acid

7-[(1R,5R)-2-oxo-5-[2-(1,3-thiazol-2-yl)ethenyl]cyclopentyl]heptanoic acid (PubChem CID 70005807) has the molecular formula C17H23NO3S and a molecular weight of 321.44 g/mol. Its IUPAC name is 7-[(1R,5R)-2-oxo-5-[2-(1,3-thiazol-2-yl)ethenyl]cyclopentyl]heptanoic acid.

Molecular Properties

Compound Name7-[(1R,5R)-2-oxo-5-[2-(1,3-thiazol-2-yl)ethenyl]cyclopentyl]heptanoic acid
PubChem CID70005807
Molecular FormulaC17H23NO3S
Molecular Weight321.44 g/mol
Exact Mass321.14
IUPAC Name7-[(1R,5R)-2-oxo-5-[2-(1,3-thiazol-2-yl)ethenyl]cyclopentyl]heptanoic acid
SMILESO=C(O)CCCCCC[C@H]1C(=O)CC[C@@H]1C=Cc1nccs1
InChIInChI=1S/C17H23NO3S/c19-15-9-7-13(8-10-16-18-11-12-22-16)14(15)5-3-1-2-4-6-17(20)21/h8,10-14H,1-7,9H2,(H,20,21)/t13-,14-/m1/s1
InChIKeyXDLSSJYFKPRCIB-ZIAGYGMSSA-N
XLogP4.18
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.44
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(1R,5R)-2-oxo-5-[2-(1,3-thiazol-2-yl)ethenyl]cyclopentyl]heptanoic acid?
The IUPAC name of 7-[(1R,5R)-2-oxo-5-[2-(1,3-thiazol-2-yl)ethenyl]cyclopentyl]heptanoic acid (CID 70005807) is 7-[(1R,5R)-2-oxo-5-[2-(1,3-thiazol-2-yl)ethenyl]cyclopentyl]heptanoic acid.
What is the SMILES notation for 7-[(1R,5R)-2-oxo-5-[2-(1,3-thiazol-2-yl)ethenyl]cyclopentyl]heptanoic acid?
The canonical SMILES for 7-[(1R,5R)-2-oxo-5-[2-(1,3-thiazol-2-yl)ethenyl]cyclopentyl]heptanoic acid is O=C(O)CCCCCC[C@H]1C(=O)CC[C@@H]1C=Cc1nccs1.
What is the InChIKey of 7-[(1R,5R)-2-oxo-5-[2-(1,3-thiazol-2-yl)ethenyl]cyclopentyl]heptanoic acid?
The InChIKey is XDLSSJYFKPRCIB-ZIAGYGMSSA-N. The full InChI is InChI=1S/C17H23NO3S/c19-15-9-7-13(8-10-16-18-11-12-22-16)14(15)5-3-1-2-4-6-17(20)21/h8,10-14H,1-7,9H2,(H,20,21)/t13-,14-/m1/s1.
What are the key properties of 7-[(1R,5R)-2-oxo-5-[2-(1,3-thiazol-2-yl)ethenyl]cyclopentyl]heptanoic acid?
7-[(1R,5R)-2-oxo-5-[2-(1,3-thiazol-2-yl)ethenyl]cyclopentyl]heptanoic acid has a molecular weight of 321.44 g/mol, XLogP of 4.18, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,5R)-2-oxo-5-[2-(1,3-thiazol-2-yl)ethenyl]cyclopentyl]heptanoic acid is sourced from PubChem (CID 70005807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).