2-benzoyl-1-(1,3-thiazol-1-ium-1-yl)cyclohexane-1-carboxylate

C17H17NO3S — CID 172763009

IUPAC2-benzoyl-1-(1,3-thiazol-1-ium-1-yl)cyclohexane-1-carboxylate
SMILESO=C(c1ccccc1)C1CCCCC1(C(=O)[O-])[s+]1ccnc1
InChIInChI=1S/C17H17NO3S/c19-15(13-6-2-1-3-7-13)14-8-4-5-9-17(14,16(20)21)22-11-10-18-12-22/h1-3,6-7,10-12,14H,4-5,8-9H2
InChIKeyLYDXNZGFROAPLG-UHFFFAOYSA-N
MW315.39 g/mol
LogP2.35
Rot. Bonds4

About 2-benzoyl-1-(1,3-thiazol-1-ium-1-yl)cyclohexane-1-carboxylate

2-benzoyl-1-(1,3-thiazol-1-ium-1-yl)cyclohexane-1-carboxylate (PubChem CID 172763009) has the molecular formula C17H17NO3S and a molecular weight of 315.39 g/mol. Its IUPAC name is 2-benzoyl-1-(1,3-thiazol-1-ium-1-yl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name2-benzoyl-1-(1,3-thiazol-1-ium-1-yl)cyclohexane-1-carboxylate
PubChem CID172763009
Molecular FormulaC17H17NO3S
Molecular Weight315.39 g/mol
Exact Mass315.09
IUPAC Name2-benzoyl-1-(1,3-thiazol-1-ium-1-yl)cyclohexane-1-carboxylate
SMILESO=C(c1ccccc1)C1CCCCC1(C(=O)[O-])[s+]1ccnc1
InChIInChI=1S/C17H17NO3S/c19-15(13-6-2-1-3-7-13)14-8-4-5-9-17(14,16(20)21)22-11-10-18-12-22/h1-3,6-7,10-12,14H,4-5,8-9H2
InChIKeyLYDXNZGFROAPLG-UHFFFAOYSA-N
XLogP2.35
TPSA70.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

phenyl(spiro[3.5]nonan-9-yl)methanone
CID 101482712
2-benzoyl-1-methylcyclohexane-1-carboxylic acid
CID 13054541
phenyl(spiro[2.4]heptan-2-yl)methanone
CID 146164846
(4-phenylphenyl)-spiro[4.4]nonan-4-ylmethanone
CID 102171866
2-benzoyl-2-methylcyclohexane-1-carboxylic acid
CID 13054540
(2-chlorocyclohexyl)-phenylmethanone
CID 15563657
3-benzoylazepan-2-one
CID 569544
[7a-[tert-butyl(dimethyl)silyl]oxy-3-(4-methoxyphenyl)-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-phenylmethanone
CID 101428155
[(2S,4R)-2-(hydroxymethyl)-1-oxaspiro[4.5]decan-4-yl]-phenylmethanone
CID 11242806
[(1S,2S,5S)-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-2-yl]-phenylmethanone
CID 639381
cyclohexyl(phenyl)methanone;molecular hydrogen
CID 143135360
(4-benzoylcyclohexyl)-phenylmethanone
CID 24722598

Frequently Asked Questions

What is the IUPAC name of 2-benzoyl-1-(1,3-thiazol-1-ium-1-yl)cyclohexane-1-carboxylate?
The IUPAC name of 2-benzoyl-1-(1,3-thiazol-1-ium-1-yl)cyclohexane-1-carboxylate (CID 172763009) is 2-benzoyl-1-(1,3-thiazol-1-ium-1-yl)cyclohexane-1-carboxylate.
What is the SMILES notation for 2-benzoyl-1-(1,3-thiazol-1-ium-1-yl)cyclohexane-1-carboxylate?
The canonical SMILES for 2-benzoyl-1-(1,3-thiazol-1-ium-1-yl)cyclohexane-1-carboxylate is O=C(c1ccccc1)C1CCCCC1(C(=O)[O-])[s+]1ccnc1.
What is the InChIKey of 2-benzoyl-1-(1,3-thiazol-1-ium-1-yl)cyclohexane-1-carboxylate?
The InChIKey is LYDXNZGFROAPLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO3S/c19-15(13-6-2-1-3-7-13)14-8-4-5-9-17(14,16(20)21)22-11-10-18-12-22/h1-3,6-7,10-12,14H,4-5,8-9H2.
What are the key properties of 2-benzoyl-1-(1,3-thiazol-1-ium-1-yl)cyclohexane-1-carboxylate?
2-benzoyl-1-(1,3-thiazol-1-ium-1-yl)cyclohexane-1-carboxylate has a molecular weight of 315.39 g/mol, XLogP of 2.35, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzoyl-1-(1,3-thiazol-1-ium-1-yl)cyclohexane-1-carboxylate is sourced from PubChem (CID 172763009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).