2-[(1R,2S,3R,4S)-3-[[2-(2-carboxyethyl)phenyl]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]-1,3-thiazole-4-carboxylic acid

C20H21NO5S — CID 22843154

IUPAC2-[(1R,2S,3R,4S)-3-[[2-(2-carboxyethyl)phenyl]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)CCc1ccccc1C[C@@H]1[C@H](c2nc(C(=O)O)cs2)[C@H]2CC[C@@H]1O2
InChIInChI=1S/C20H21NO5S/c22-17(23)8-5-11-3-1-2-4-12(11)9-13-15-6-7-16(26-15)18(13)19-21-14(10-27-19)20(24)25/h1-4,10,13,15-16,18H,5-9H2,(H,22,23)(H,24,25)/t13-,15-,16+,18-/m0/s1
InChIKeyPMPCOYLIHVJATM-SCNOPHJPSA-N
MW387.46 g/mol
LogP3.36
Rot. Bonds7

About 2-[(1R,2S,3R,4S)-3-[[2-(2-carboxyethyl)phenyl]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]-1,3-thiazole-4-carboxylic acid

2-[(1R,2S,3R,4S)-3-[[2-(2-carboxyethyl)phenyl]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]-1,3-thiazole-4-carboxylic acid (PubChem CID 22843154) has the molecular formula C20H21NO5S and a molecular weight of 387.46 g/mol. Its IUPAC name is 2-[(1R,2S,3R,4S)-3-[[2-(2-carboxyethyl)phenyl]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[(1R,2S,3R,4S)-3-[[2-(2-carboxyethyl)phenyl]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]-1,3-thiazole-4-carboxylic acid
PubChem CID22843154
Molecular FormulaC20H21NO5S
Molecular Weight387.46 g/mol
Exact Mass387.11
IUPAC Name2-[(1R,2S,3R,4S)-3-[[2-(2-carboxyethyl)phenyl]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)CCc1ccccc1C[C@@H]1[C@H](c2nc(C(=O)O)cs2)[C@H]2CC[C@@H]1O2
InChIInChI=1S/C20H21NO5S/c22-17(23)8-5-11-3-1-2-4-12(11)9-13-15-6-7-16(26-15)18(13)19-21-14(10-27-19)20(24)25/h1-4,10,13,15-16,18H,5-9H2,(H,22,23)(H,24,25)/t13-,15-,16+,18-/m0/s1
InChIKeyPMPCOYLIHVJATM-SCNOPHJPSA-N
XLogP3.36
TPSA96.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[(1R,2S,3R,4S)-3-[[2-(2-carboxyethyl)phenyl]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]-1,3-thiazole-4-carboxylic acid with MolForge

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Related Compounds

3-[2-[[(1S,2R,3R,4R)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]propanoic acid
CID 10334408
3-[2-[[(2R,3S)-3-[4-(pentylcarbamoyl)-1,3-oxazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]propanoic acid
CID 11973089
3-[2-[[(1S,2R,3S,4R)-3-[4-(7,7-dimethyloctylcarbamoyl)-1,3-oxazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]propanoic acid
CID 10152464
3-[2-[[(1S,2S,3S,4R)-3-[4-(hept-6-ynylcarbamoyl)-1,3-oxazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]propanoic acid
CID 100914382
(1S,2R,4S)-3-[[2-(3-methoxy-3-oxopropyl)phenyl]methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 67743532
3-[2-[[(1S,2R,3S,4R)-3-[4-(pentylcarbamoyl)-1,3-oxazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]propanoate
CID 24847746
2-[3-[[2-[3-(ethylamino)-3-oxopropyl]-5-fluorophenyl]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]-1,3-oxazole-4-carboxylic acid
CID 22145492
3-[2-[2-[(1S,2R,3S,4R)-3-[4-(4-cyclohexylbutylcarbamoyl)-1,3-oxazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]phenyl]propanoic acid
CID 10459406
2-[(2R,4aR,5S,7aS)-5-(phenoxymethyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-2-yl]-1,3-thiazole-4-carboxylic acid
CID 134537005
2-[1-[2-(2-methylphenyl)acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylic acid
CID 126833568
2-[1-[2-(2-methylphenyl)acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxylic acid
CID 126833573
methyl 3-[2-[[(1R,2R,3S,4S)-3-[5-bromo-4-(pentylcarbamoyl)-1,3-oxazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]propanoate
CID 23376876

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2S,3R,4S)-3-[[2-(2-carboxyethyl)phenyl]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[(1R,2S,3R,4S)-3-[[2-(2-carboxyethyl)phenyl]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]-1,3-thiazole-4-carboxylic acid (CID 22843154) is 2-[(1R,2S,3R,4S)-3-[[2-(2-carboxyethyl)phenyl]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[(1R,2S,3R,4S)-3-[[2-(2-carboxyethyl)phenyl]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[(1R,2S,3R,4S)-3-[[2-(2-carboxyethyl)phenyl]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]-1,3-thiazole-4-carboxylic acid is O=C(O)CCc1ccccc1C[C@@H]1[C@H](c2nc(C(=O)O)cs2)[C@H]2CC[C@@H]1O2.
What is the InChIKey of 2-[(1R,2S,3R,4S)-3-[[2-(2-carboxyethyl)phenyl]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is PMPCOYLIHVJATM-SCNOPHJPSA-N. The full InChI is InChI=1S/C20H21NO5S/c22-17(23)8-5-11-3-1-2-4-12(11)9-13-15-6-7-16(26-15)18(13)19-21-14(10-27-19)20(24)25/h1-4,10,13,15-16,18H,5-9H2,(H,22,23)(H,24,25)/t13-,15-,16+,18-/m0/s1.
What are the key properties of 2-[(1R,2S,3R,4S)-3-[[2-(2-carboxyethyl)phenyl]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]-1,3-thiazole-4-carboxylic acid?
2-[(1R,2S,3R,4S)-3-[[2-(2-carboxyethyl)phenyl]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 387.46 g/mol, XLogP of 3.36, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2S,3R,4S)-3-[[2-(2-carboxyethyl)phenyl]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 22843154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).