[4-(1,3-thiazol-2-yl)phenyl] (1S,2S,4S)-bicyclo[2.2.1]heptane-2-carboxylate

C17H17NO2S — CID 98727525

IUPAC[4-(1,3-thiazol-2-yl)phenyl] (1S,2S,4S)-bicyclo[2.2.1]heptane-2-carboxylate
SMILESO=C(Oc1ccc(-c2nccs2)cc1)[C@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C17H17NO2S/c19-17(15-10-11-1-2-13(15)9-11)20-14-5-3-12(4-6-14)16-18-7-8-21-16/h3-8,11,13,15H,1-2,9-10H2/t11-,13-,15-/m0/s1
InChIKeyLIXLIDGNOBKXMP-WHOFXGATSA-N
MW299.40 g/mol
LogP4.15
Rot. Bonds3

About [4-(1,3-thiazol-2-yl)phenyl] (1S,2S,4S)-bicyclo[2.2.1]heptane-2-carboxylate

[4-(1,3-thiazol-2-yl)phenyl] (1S,2S,4S)-bicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 98727525) has the molecular formula C17H17NO2S and a molecular weight of 299.40 g/mol. Its IUPAC name is [4-(1,3-thiazol-2-yl)phenyl] (1S,2S,4S)-bicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name[4-(1,3-thiazol-2-yl)phenyl] (1S,2S,4S)-bicyclo[2.2.1]heptane-2-carboxylate
PubChem CID98727525
Molecular FormulaC17H17NO2S
Molecular Weight299.40 g/mol
Exact Mass299.10
IUPAC Name[4-(1,3-thiazol-2-yl)phenyl] (1S,2S,4S)-bicyclo[2.2.1]heptane-2-carboxylate
SMILESO=C(Oc1ccc(-c2nccs2)cc1)[C@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C17H17NO2S/c19-17(15-10-11-1-2-13(15)9-11)20-14-5-3-12(4-6-14)16-18-7-8-21-16/h3-8,11,13,15H,1-2,9-10H2/t11-,13-,15-/m0/s1
InChIKeyLIXLIDGNOBKXMP-WHOFXGATSA-N
XLogP4.15
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

phenyl (1S,4R)-bicyclo[2.2.1]heptane-2-carboxylate
CID 170698854
2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-[4-(1,3-thiazol-2-yl)phenyl]acetamide
CID 98443523
[(1R)-1-(1,3-thiazol-2-yl)ethyl] (1R,2R,4R)-bicyclo[2.2.1]heptane-2-carboxylate
CID 98345686
[4-(methanesulfonamido)phenyl] bicyclo[2.2.1]heptane-2-carboxylate
CID 60528076
[4-(2,2-dimethylbutanoyloxy)phenyl] bicyclo[2.2.1]heptane-2-carboxylate
CID 89397660
bis[4-(1,3-thiazol-2-yl)phenyl]methanone
CID 146425122
4-butan-2-ylphenol;(4-butan-2-ylphenyl) bicyclo[2.2.1]heptane-2-carboxylate
CID 162122296
2-bicyclo[2.2.1]heptanyl-(3-bromothiophen-2-yl)methanone
CID 80534940
[4-(1,3-thiazol-2-yl)phenoxy]boronic acid
CID 142729083
[3-(2-hydroxypropan-2-yl)phenyl] bicyclo[2.2.1]heptane-2-carboxylate
CID 176725491
2-(4-bromophenoxy)ethyl bicyclo[2.2.1]heptane-2-carboxylate
CID 55449824
azane;4-(1,3-thiazol-2-yl)phenol
CID 175575077

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-thiazol-2-yl)phenyl] (1S,2S,4S)-bicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of [4-(1,3-thiazol-2-yl)phenyl] (1S,2S,4S)-bicyclo[2.2.1]heptane-2-carboxylate (CID 98727525) is [4-(1,3-thiazol-2-yl)phenyl] (1S,2S,4S)-bicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for [4-(1,3-thiazol-2-yl)phenyl] (1S,2S,4S)-bicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for [4-(1,3-thiazol-2-yl)phenyl] (1S,2S,4S)-bicyclo[2.2.1]heptane-2-carboxylate is O=C(Oc1ccc(-c2nccs2)cc1)[C@H]1C[C@H]2CC[C@H]1C2.
What is the InChIKey of [4-(1,3-thiazol-2-yl)phenyl] (1S,2S,4S)-bicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is LIXLIDGNOBKXMP-WHOFXGATSA-N. The full InChI is InChI=1S/C17H17NO2S/c19-17(15-10-11-1-2-13(15)9-11)20-14-5-3-12(4-6-14)16-18-7-8-21-16/h3-8,11,13,15H,1-2,9-10H2/t11-,13-,15-/m0/s1.
What are the key properties of [4-(1,3-thiazol-2-yl)phenyl] (1S,2S,4S)-bicyclo[2.2.1]heptane-2-carboxylate?
[4-(1,3-thiazol-2-yl)phenyl] (1S,2S,4S)-bicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 299.40 g/mol, XLogP of 4.15, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-thiazol-2-yl)phenyl] (1S,2S,4S)-bicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 98727525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).