[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate

C23H22FNO4S — CID 16611743

IUPAC[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate
SMILESCOc1ccc(F)cc1C(=O)COC(=O)C1CCCCC1c1nc2ccccc2s1
InChIInChI=1S/C23H22FNO4S/c1-28-20-11-10-14(24)12-17(20)19(26)13-29-23(27)16-7-3-2-6-15(16)22-25-18-8-4-5-9-21(18)30-22/h4-5,8-12,15-16H,2-3,6-7,13H2,1H3
InChIKeyVATXFCPKSCSRMV-UHFFFAOYSA-N
MW427.50 g/mol
LogP5.14
Rot. Bonds6

About [2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate

[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate (PubChem CID 16611743) has the molecular formula C23H22FNO4S and a molecular weight of 427.50 g/mol. Its IUPAC name is [2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate
PubChem CID16611743
Molecular FormulaC23H22FNO4S
Molecular Weight427.50 g/mol
Exact Mass427.13
IUPAC Name[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate
SMILESCOc1ccc(F)cc1C(=O)COC(=O)C1CCCCC1c1nc2ccccc2s1
InChIInChI=1S/C23H22FNO4S/c1-28-20-11-10-14(24)12-17(20)19(26)13-29-23(27)16-7-3-2-6-15(16)22-25-18-8-4-5-9-21(18)30-22/h4-5,8-12,15-16H,2-3,6-7,13H2,1H3
InChIKeyVATXFCPKSCSRMV-UHFFFAOYSA-N
XLogP5.14
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.50
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methyl 2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate
CID 16577186
cis-naphthalen-1-ylmethyl (1S,2R)-2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate
CID 7872433
[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 2-methoxybenzoate
CID 40565888
(4-cyanophenyl)methyl 2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate
CID 4783147
[2-[1-(2-methylphenyl)ethylamino]-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate
CID 16560627
cis-[(1S)-1-cyanoethyl] (1R,2S)-2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate
CID 11925583
[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate
CID 16560626
(1-propyltetrazol-5-yl)methyl 2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate
CID 18230104
2-(cyclopentylmethoxy)-1-(5-fluoro-2-methoxyphenyl)ethanone
CID 66323732
[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 3,3-diphenylpropanoate
CID 16611351
[2-(1,3-benzothiazol-2-yl)cyclohexyl]-(4-methylpiperidin-1-yl)methanone
CID 24659727
cis-(1R,2S)-N-(4-amino-4-oxobutyl)-2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide
CID 94667553

Frequently Asked Questions

What is the IUPAC name of [2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate?
The IUPAC name of [2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate (CID 16611743) is [2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate.
What is the SMILES notation for [2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate?
The canonical SMILES for [2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate is COc1ccc(F)cc1C(=O)COC(=O)C1CCCCC1c1nc2ccccc2s1.
What is the InChIKey of [2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate?
The InChIKey is VATXFCPKSCSRMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FNO4S/c1-28-20-11-10-14(24)12-17(20)19(26)13-29-23(27)16-7-3-2-6-15(16)22-25-18-8-4-5-9-21(18)30-22/h4-5,8-12,15-16H,2-3,6-7,13H2,1H3.
What are the key properties of [2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate?
[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate has a molecular weight of 427.50 g/mol, XLogP of 5.14, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate is sourced from PubChem (CID 16611743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).