2-[2-[(1R,2R,3R,5R)-2-[2-(3-but-3-enyl-5-chlorophenyl)ethenyl]-5-chloro-3-hydroxycyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid

C23H25Cl2NO3S2 — CID 68722659

IUPAC2-[2-[(1R,2R,3R,5R)-2-[2-(3-but-3-enyl-5-chlorophenyl)ethenyl]-5-chloro-3-hydroxycyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
SMILESC=CCCc1cc(Cl)cc(C=C[C@@H]2[C@@H](CCSc3nc(C(=O)O)cs3)[C@H](Cl)C[C@H]2O)c1
InChIInChI=1S/C23H25Cl2NO3S2/c1-2-3-4-14-9-15(11-16(24)10-14)5-6-18-17(19(25)12-21(18)27)7-8-30-23-26-20(13-31-23)22(28)29/h2,5-6,9-11,13,17-19,21,27H,1,3-4,7-8,12H2,(H,28,29)/t17-,18-,19-,21-/m1/s1
InChIKeyPJGFZUBLJSMVLV-ANTGDGSKSA-N
MW498.50 g/mol
LogP6.41
Rot. Bonds10

About 2-[2-[(1R,2R,3R,5R)-2-[2-(3-but-3-enyl-5-chlorophenyl)ethenyl]-5-chloro-3-hydroxycyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid

2-[2-[(1R,2R,3R,5R)-2-[2-(3-but-3-enyl-5-chlorophenyl)ethenyl]-5-chloro-3-hydroxycyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 68722659) has the molecular formula C23H25Cl2NO3S2 and a molecular weight of 498.50 g/mol. Its IUPAC name is 2-[2-[(1R,2R,3R,5R)-2-[2-(3-but-3-enyl-5-chlorophenyl)ethenyl]-5-chloro-3-hydroxycyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-[(1R,2R,3R,5R)-2-[2-(3-but-3-enyl-5-chlorophenyl)ethenyl]-5-chloro-3-hydroxycyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
PubChem CID68722659
Molecular FormulaC23H25Cl2NO3S2
Molecular Weight498.50 g/mol
Exact Mass497.07
IUPAC Name2-[2-[(1R,2R,3R,5R)-2-[2-(3-but-3-enyl-5-chlorophenyl)ethenyl]-5-chloro-3-hydroxycyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
SMILESC=CCCc1cc(Cl)cc(C=C[C@@H]2[C@@H](CCSc3nc(C(=O)O)cs3)[C@H](Cl)C[C@H]2O)c1
InChIInChI=1S/C23H25Cl2NO3S2/c1-2-3-4-14-9-15(11-16(24)10-14)5-6-18-17(19(25)12-21(18)27)7-8-30-23-26-20(13-31-23)22(28)29/h2,5-6,9-11,13,17-19,21,27H,1,3-4,7-8,12H2,(H,28,29)/t17-,18-,19-,21-/m1/s1
InChIKeyPJGFZUBLJSMVLV-ANTGDGSKSA-N
XLogP6.41
TPSA70.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.50
LogP ≤ 56.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1R,2R,3R,5R)-2-[2-(3-but-3-enyl-5-chlorophenyl)ethenyl]-5-chloro-3-hydroxycyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[2-[(1R,2R,3R,5R)-2-[2-(3-but-3-enyl-5-chlorophenyl)ethenyl]-5-chloro-3-hydroxycyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid (CID 68722659) is 2-[2-[(1R,2R,3R,5R)-2-[2-(3-but-3-enyl-5-chlorophenyl)ethenyl]-5-chloro-3-hydroxycyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[2-[(1R,2R,3R,5R)-2-[2-(3-but-3-enyl-5-chlorophenyl)ethenyl]-5-chloro-3-hydroxycyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[2-[(1R,2R,3R,5R)-2-[2-(3-but-3-enyl-5-chlorophenyl)ethenyl]-5-chloro-3-hydroxycyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid is C=CCCc1cc(Cl)cc(C=C[C@@H]2[C@@H](CCSc3nc(C(=O)O)cs3)[C@H](Cl)C[C@H]2O)c1.
What is the InChIKey of 2-[2-[(1R,2R,3R,5R)-2-[2-(3-but-3-enyl-5-chlorophenyl)ethenyl]-5-chloro-3-hydroxycyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is PJGFZUBLJSMVLV-ANTGDGSKSA-N. The full InChI is InChI=1S/C23H25Cl2NO3S2/c1-2-3-4-14-9-15(11-16(24)10-14)5-6-18-17(19(25)12-21(18)27)7-8-30-23-26-20(13-31-23)22(28)29/h2,5-6,9-11,13,17-19,21,27H,1,3-4,7-8,12H2,(H,28,29)/t17-,18-,19-,21-/m1/s1.
What are the key properties of 2-[2-[(1R,2R,3R,5R)-2-[2-(3-but-3-enyl-5-chlorophenyl)ethenyl]-5-chloro-3-hydroxycyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
2-[2-[(1R,2R,3R,5R)-2-[2-(3-but-3-enyl-5-chlorophenyl)ethenyl]-5-chloro-3-hydroxycyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 498.50 g/mol, XLogP of 6.41, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1R,2R,3R,5R)-2-[2-(3-but-3-enyl-5-chlorophenyl)ethenyl]-5-chloro-3-hydroxycyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 68722659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).