methyl 2-[3-[(1S)-3-chloro-2-[2-[3-(1-hydroxypentyl)phenyl]ethyl]cyclopentyl]propyl]-1,3-thiazole-5-carboxylate

C26H36ClNO3S — CID 143611530

IUPACmethyl 2-[3-[(1S)-3-chloro-2-[2-[3-(1-hydroxypentyl)phenyl]ethyl]cyclopentyl]propyl]-1,3-thiazole-5-carboxylate
SMILESCCCCC(O)c1cccc(CCC2C(Cl)CC[C@@H]2CCCc2ncc(C(=O)OC)s2)c1
InChIInChI=1S/C26H36ClNO3S/c1-3-4-10-23(29)20-9-5-7-18(16-20)12-14-21-19(13-15-22(21)27)8-6-11-25-28-17-24(32-25)26(30)31-2/h5,7,9,16-17,19,21-23,29H,3-4,6,8,10-15H2,1-2H3/t19-,21?,22?,23?/m0/s1
InChIKeyWXZCHBNNNAHPKY-GHNTVSCVSA-N
MW478.10 g/mol
LogP6.74
Rot. Bonds12

About methyl 2-[3-[(1S)-3-chloro-2-[2-[3-(1-hydroxypentyl)phenyl]ethyl]cyclopentyl]propyl]-1,3-thiazole-5-carboxylate

methyl 2-[3-[(1S)-3-chloro-2-[2-[3-(1-hydroxypentyl)phenyl]ethyl]cyclopentyl]propyl]-1,3-thiazole-5-carboxylate (PubChem CID 143611530) has the molecular formula C26H36ClNO3S and a molecular weight of 478.10 g/mol. Its IUPAC name is methyl 2-[3-[(1S)-3-chloro-2-[2-[3-(1-hydroxypentyl)phenyl]ethyl]cyclopentyl]propyl]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[3-[(1S)-3-chloro-2-[2-[3-(1-hydroxypentyl)phenyl]ethyl]cyclopentyl]propyl]-1,3-thiazole-5-carboxylate
PubChem CID143611530
Molecular FormulaC26H36ClNO3S
Molecular Weight478.10 g/mol
Exact Mass477.21
IUPAC Namemethyl 2-[3-[(1S)-3-chloro-2-[2-[3-(1-hydroxypentyl)phenyl]ethyl]cyclopentyl]propyl]-1,3-thiazole-5-carboxylate
SMILESCCCCC(O)c1cccc(CCC2C(Cl)CC[C@@H]2CCCc2ncc(C(=O)OC)s2)c1
InChIInChI=1S/C26H36ClNO3S/c1-3-4-10-23(29)20-9-5-7-18(16-20)12-14-21-19(13-15-22(21)27)8-6-11-25-28-17-24(32-25)26(30)31-2/h5,7,9,16-17,19,21-23,29H,3-4,6,8,10-15H2,1-2H3/t19-,21?,22?,23?/m0/s1
InChIKeyWXZCHBNNNAHPKY-GHNTVSCVSA-N
XLogP6.74
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.10
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[(1S)-3-chloro-2-[2-[3-(1-hydroxypentyl)phenyl]ethyl]cyclopentyl]propyl]-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-[3-[(1S)-3-chloro-2-[2-[3-(1-hydroxypentyl)phenyl]ethyl]cyclopentyl]propyl]-1,3-thiazole-5-carboxylate (CID 143611530) is methyl 2-[3-[(1S)-3-chloro-2-[2-[3-(1-hydroxypentyl)phenyl]ethyl]cyclopentyl]propyl]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-[3-[(1S)-3-chloro-2-[2-[3-(1-hydroxypentyl)phenyl]ethyl]cyclopentyl]propyl]-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-[3-[(1S)-3-chloro-2-[2-[3-(1-hydroxypentyl)phenyl]ethyl]cyclopentyl]propyl]-1,3-thiazole-5-carboxylate is CCCCC(O)c1cccc(CCC2C(Cl)CC[C@@H]2CCCc2ncc(C(=O)OC)s2)c1.
What is the InChIKey of methyl 2-[3-[(1S)-3-chloro-2-[2-[3-(1-hydroxypentyl)phenyl]ethyl]cyclopentyl]propyl]-1,3-thiazole-5-carboxylate?
The InChIKey is WXZCHBNNNAHPKY-GHNTVSCVSA-N. The full InChI is InChI=1S/C26H36ClNO3S/c1-3-4-10-23(29)20-9-5-7-18(16-20)12-14-21-19(13-15-22(21)27)8-6-11-25-28-17-24(32-25)26(30)31-2/h5,7,9,16-17,19,21-23,29H,3-4,6,8,10-15H2,1-2H3/t19-,21?,22?,23?/m0/s1.
What are the key properties of methyl 2-[3-[(1S)-3-chloro-2-[2-[3-(1-hydroxypentyl)phenyl]ethyl]cyclopentyl]propyl]-1,3-thiazole-5-carboxylate?
methyl 2-[3-[(1S)-3-chloro-2-[2-[3-(1-hydroxypentyl)phenyl]ethyl]cyclopentyl]propyl]-1,3-thiazole-5-carboxylate has a molecular weight of 478.10 g/mol, XLogP of 6.74, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[(1S)-3-chloro-2-[2-[3-(1-hydroxypentyl)phenyl]ethyl]cyclopentyl]propyl]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 143611530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).