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

C24H23NO3S — CID 58095714

IUPAC4-[(1R,2S)-2-[4-(1,3-thiazol-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]benzoic acid
SMILESO=C(O)c1ccc([C@]2(c3ccc(OCc4nccs4)cc3)CC3CC[C@@H]2C3)cc1
InChIInChI=1S/C24H23NO3S/c26-23(27)17-2-5-18(6-3-17)24(14-16-1-4-20(24)13-16)19-7-9-21(10-8-19)28-15-22-25-11-12-29-22/h2-3,5-12,16,20H,1,4,13-15H2,(H,26,27)/t16?,20-,24+/m1/s1
InChIKeyQWBYFWQDTJXILA-DZHRLERZSA-N
MW405.52 g/mol
LogP5.53
Rot. Bonds6

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

4-[(1R,2S)-2-[4-(1,3-thiazol-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]benzoic acid (PubChem CID 58095714) has the molecular formula C24H23NO3S and a molecular weight of 405.52 g/mol. Its IUPAC name is 4-[(1R,2S)-2-[4-(1,3-thiazol-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]benzoic acid.

Molecular Properties

Compound Name4-[(1R,2S)-2-[4-(1,3-thiazol-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]benzoic acid
PubChem CID58095714
Molecular FormulaC24H23NO3S
Molecular Weight405.52 g/mol
Exact Mass405.14
IUPAC Name4-[(1R,2S)-2-[4-(1,3-thiazol-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]benzoic acid
SMILESO=C(O)c1ccc([C@]2(c3ccc(OCc4nccs4)cc3)CC3CC[C@@H]2C3)cc1
InChIInChI=1S/C24H23NO3S/c26-23(27)17-2-5-18(6-3-17)24(14-16-1-4-20(24)13-16)19-7-9-21(10-8-19)28-15-22-25-11-12-29-22/h2-3,5-12,16,20H,1,4,13-15H2,(H,26,27)/t16?,20-,24+/m1/s1
InChIKeyQWBYFWQDTJXILA-DZHRLERZSA-N
XLogP5.53
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.52
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[(1R,2S)-2-[4-(1,3-thiazol-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]benzoic acid with MolForge

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Related Compounds

methyl 4-[(1R,2S)-2-[4-(1,3-thiazol-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]benzoate
CID 58095584
(3S)-3-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]phenyl]-3-(1,3-thiazol-2-yl)propanoic acid
CID 59218455
(3R)-3-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]phenyl]-3-(1,3-thiazol-2-yl)propanoic acid
CID 59218459
Methyl 4-[3-methyl-2-[4-(1,3-thiazol-2-ylmethoxy)phenyl]butan-2-yl]benzoate
CID 68468277
4-[3-Methyl-2-[4-(1,3-thiazol-2-ylmethoxy)phenyl]butan-2-yl]benzoic acid
CID 68469459
3-[4-[(5,5,8,8-Tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]phenyl]-3-(1,3-thiazol-2-yl)propanoic acid
CID 68686054
2-[[4-[(1R,2S)-2-(4-methylphenyl)-2-bicyclo[2.2.1]heptanyl]phenoxy]methyl]-1,3-thiazole
CID 70804455
3-[2-Cyclohexyl-1-[4-(1,3-thiazol-4-ylmethoxy)phenyl]ethyl]-4-(hydroxyiminomethyl)benzoic acid
CID 88392283
3-[2-Cyclopentyl-1-[4-(1,3-thiazol-4-ylmethoxy)phenyl]ethyl]-4-(hydroxyiminomethyl)benzoic acid
CID 88392295
2-Sulfanyl-7-[4-(1,3-thiazol-2-ylmethoxy)phenyl]heptanoic acid
CID 139843663
4-[5,5-Dimethyl-2-[4-(1,3-thiazol-2-ylmethoxy)phenyl]hex-3-en-2-yl]benzoic acid;methane
CID 143789539
Azane;4-[2-cyclopentyl-1-[4-(1,3-thiazol-2-ylmethoxy)phenyl]ethyl]benzoic acid
CID 143789541

Frequently Asked Questions

What is the IUPAC name of 4-[(1R,2S)-2-[4-(1,3-thiazol-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]benzoic acid?
The IUPAC name of 4-[(1R,2S)-2-[4-(1,3-thiazol-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]benzoic acid (CID 58095714) is 4-[(1R,2S)-2-[4-(1,3-thiazol-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]benzoic acid.
What is the SMILES notation for 4-[(1R,2S)-2-[4-(1,3-thiazol-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]benzoic acid?
The canonical SMILES for 4-[(1R,2S)-2-[4-(1,3-thiazol-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]benzoic acid is O=C(O)c1ccc([C@]2(c3ccc(OCc4nccs4)cc3)CC3CC[C@@H]2C3)cc1.
What is the InChIKey of 4-[(1R,2S)-2-[4-(1,3-thiazol-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]benzoic acid?
The InChIKey is QWBYFWQDTJXILA-DZHRLERZSA-N. The full InChI is InChI=1S/C24H23NO3S/c26-23(27)17-2-5-18(6-3-17)24(14-16-1-4-20(24)13-16)19-7-9-21(10-8-19)28-15-22-25-11-12-29-22/h2-3,5-12,16,20H,1,4,13-15H2,(H,26,27)/t16?,20-,24+/m1/s1.
What are the key properties of 4-[(1R,2S)-2-[4-(1,3-thiazol-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]benzoic acid?
4-[(1R,2S)-2-[4-(1,3-thiazol-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]benzoic acid has a molecular weight of 405.52 g/mol, XLogP of 5.53, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,2S)-2-[4-(1,3-thiazol-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]benzoic acid is sourced from PubChem (CID 58095714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).