methyl 4-[(1R,2S)-2-[4-(1,3-thiazol-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]benzoate

C25H25NO3S — CID 58095584

IUPACmethyl 4-[(1R,2S)-2-[4-(1,3-thiazol-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]benzoate
SMILESCOC(=O)c1ccc([C@]2(c3ccc(OCc4nccs4)cc3)CC3CC[C@@H]2C3)cc1
InChIInChI=1S/C25H25NO3S/c1-28-24(27)18-3-6-19(7-4-18)25(15-17-2-5-21(25)14-17)20-8-10-22(11-9-20)29-16-23-26-12-13-30-23/h3-4,6-13,17,21H,2,5,14-16H2,1H3/t17?,21-,25+/m1/s1
InChIKeyVOSJUSFSZVEYAR-XUSCLMRQSA-N
MW419.55 g/mol
LogP5.61
Rot. Bonds6

About methyl 4-[(1R,2S)-2-[4-(1,3-thiazol-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]benzoate

methyl 4-[(1R,2S)-2-[4-(1,3-thiazol-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]benzoate (PubChem CID 58095584) has the molecular formula C25H25NO3S and a molecular weight of 419.55 g/mol. Its IUPAC name is methyl 4-[(1R,2S)-2-[4-(1,3-thiazol-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(1R,2S)-2-[4-(1,3-thiazol-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]benzoate
PubChem CID58095584
Molecular FormulaC25H25NO3S
Molecular Weight419.55 g/mol
Exact Mass419.16
IUPAC Namemethyl 4-[(1R,2S)-2-[4-(1,3-thiazol-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]benzoate
SMILESCOC(=O)c1ccc([C@]2(c3ccc(OCc4nccs4)cc3)CC3CC[C@@H]2C3)cc1
InChIInChI=1S/C25H25NO3S/c1-28-24(27)18-3-6-19(7-4-18)25(15-17-2-5-21(25)14-17)20-8-10-22(11-9-20)29-16-23-26-12-13-30-23/h3-4,6-13,17,21H,2,5,14-16H2,1H3/t17?,21-,25+/m1/s1
InChIKeyVOSJUSFSZVEYAR-XUSCLMRQSA-N
XLogP5.61
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.55
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1R,2S)-2-[4-(1,3-thiazol-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]benzoate?
The IUPAC name of methyl 4-[(1R,2S)-2-[4-(1,3-thiazol-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]benzoate (CID 58095584) is methyl 4-[(1R,2S)-2-[4-(1,3-thiazol-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]benzoate.
What is the SMILES notation for methyl 4-[(1R,2S)-2-[4-(1,3-thiazol-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]benzoate?
The canonical SMILES for methyl 4-[(1R,2S)-2-[4-(1,3-thiazol-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]benzoate is COC(=O)c1ccc([C@]2(c3ccc(OCc4nccs4)cc3)CC3CC[C@@H]2C3)cc1.
What is the InChIKey of methyl 4-[(1R,2S)-2-[4-(1,3-thiazol-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]benzoate?
The InChIKey is VOSJUSFSZVEYAR-XUSCLMRQSA-N. The full InChI is InChI=1S/C25H25NO3S/c1-28-24(27)18-3-6-19(7-4-18)25(15-17-2-5-21(25)14-17)20-8-10-22(11-9-20)29-16-23-26-12-13-30-23/h3-4,6-13,17,21H,2,5,14-16H2,1H3/t17?,21-,25+/m1/s1.
What are the key properties of methyl 4-[(1R,2S)-2-[4-(1,3-thiazol-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]benzoate?
methyl 4-[(1R,2S)-2-[4-(1,3-thiazol-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]benzoate has a molecular weight of 419.55 g/mol, XLogP of 5.61, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1R,2S)-2-[4-(1,3-thiazol-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]benzoate is sourced from PubChem (CID 58095584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).