2-[2-[(1R,5R)-2-oxo-5-[(E,4S)-7,7,7-trifluoro-4-hydroxy-4-methylhept-1-enyl]cyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid

C19H24F3NO4S2 — CID 67082748

IUPAC2-[2-[(1R,5R)-2-oxo-5-[(E,4S)-7,7,7-trifluoro-4-hydroxy-4-methylhept-1-enyl]cyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
SMILESC[C@@](O)(C/C=C/[C@H]1CCC(=O)[C@@H]1CCSc1nc(C(=O)O)cs1)CCC(F)(F)F
InChIInChI=1S/C19H24F3NO4S2/c1-18(27,8-9-19(20,21)22)7-2-3-12-4-5-15(24)13(12)6-10-28-17-23-14(11-29-17)16(25)26/h2-3,11-13,27H,4-10H2,1H3,(H,25,26)/b3-2+/t12-,13+,18+/m0/s1
InChIKeyWQXORXCPXXDTAR-CMPKWODGSA-N
MW451.53 g/mol
LogP4.96
Rot. Bonds10

About 2-[2-[(1R,5R)-2-oxo-5-[(E,4S)-7,7,7-trifluoro-4-hydroxy-4-methylhept-1-enyl]cyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid

2-[2-[(1R,5R)-2-oxo-5-[(E,4S)-7,7,7-trifluoro-4-hydroxy-4-methylhept-1-enyl]cyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 67082748) has the molecular formula C19H24F3NO4S2 and a molecular weight of 451.53 g/mol. Its IUPAC name is 2-[2-[(1R,5R)-2-oxo-5-[(E,4S)-7,7,7-trifluoro-4-hydroxy-4-methylhept-1-enyl]cyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-[(1R,5R)-2-oxo-5-[(E,4S)-7,7,7-trifluoro-4-hydroxy-4-methylhept-1-enyl]cyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
PubChem CID67082748
Molecular FormulaC19H24F3NO4S2
Molecular Weight451.53 g/mol
Exact Mass451.11
IUPAC Name2-[2-[(1R,5R)-2-oxo-5-[(E,4S)-7,7,7-trifluoro-4-hydroxy-4-methylhept-1-enyl]cyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
SMILESC[C@@](O)(C/C=C/[C@H]1CCC(=O)[C@@H]1CCSc1nc(C(=O)O)cs1)CCC(F)(F)F
InChIInChI=1S/C19H24F3NO4S2/c1-18(27,8-9-19(20,21)22)7-2-3-12-4-5-15(24)13(12)6-10-28-17-23-14(11-29-17)16(25)26/h2-3,11-13,27H,4-10H2,1H3,(H,25,26)/b3-2+/t12-,13+,18+/m0/s1
InChIKeyWQXORXCPXXDTAR-CMPKWODGSA-N
XLogP4.96
TPSA87.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.53
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[2-[(1R,5R)-2-oxo-5-[(E,4S)-7,7,7-trifluoro-4-hydroxy-4-methylhept-1-enyl]cyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1R,5R)-2-oxo-5-[(E,4S)-7,7,7-trifluoro-4-hydroxy-4-methylhept-1-enyl]cyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[2-[(1R,5R)-2-oxo-5-[(E,4S)-7,7,7-trifluoro-4-hydroxy-4-methylhept-1-enyl]cyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid (CID 67082748) is 2-[2-[(1R,5R)-2-oxo-5-[(E,4S)-7,7,7-trifluoro-4-hydroxy-4-methylhept-1-enyl]cyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[2-[(1R,5R)-2-oxo-5-[(E,4S)-7,7,7-trifluoro-4-hydroxy-4-methylhept-1-enyl]cyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[2-[(1R,5R)-2-oxo-5-[(E,4S)-7,7,7-trifluoro-4-hydroxy-4-methylhept-1-enyl]cyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid is C[C@@](O)(C/C=C/[C@H]1CCC(=O)[C@@H]1CCSc1nc(C(=O)O)cs1)CCC(F)(F)F.
What is the InChIKey of 2-[2-[(1R,5R)-2-oxo-5-[(E,4S)-7,7,7-trifluoro-4-hydroxy-4-methylhept-1-enyl]cyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is WQXORXCPXXDTAR-CMPKWODGSA-N. The full InChI is InChI=1S/C19H24F3NO4S2/c1-18(27,8-9-19(20,21)22)7-2-3-12-4-5-15(24)13(12)6-10-28-17-23-14(11-29-17)16(25)26/h2-3,11-13,27H,4-10H2,1H3,(H,25,26)/b3-2+/t12-,13+,18+/m0/s1.
What are the key properties of 2-[2-[(1R,5R)-2-oxo-5-[(E,4S)-7,7,7-trifluoro-4-hydroxy-4-methylhept-1-enyl]cyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
2-[2-[(1R,5R)-2-oxo-5-[(E,4S)-7,7,7-trifluoro-4-hydroxy-4-methylhept-1-enyl]cyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 451.53 g/mol, XLogP of 4.96, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1R,5R)-2-oxo-5-[(E,4S)-7,7,7-trifluoro-4-hydroxy-4-methylhept-1-enyl]cyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 67082748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).