(1-benzylimidazol-2-yl)methyl 5-(1,3-benzothiazol-2-yl)pentanoate

C23H23N3O2S — CID 78858611

IUPAC(1-benzylimidazol-2-yl)methyl 5-(1,3-benzothiazol-2-yl)pentanoate
SMILESO=C(CCCCc1nc2ccccc2s1)OCc1nccn1Cc1ccccc1
InChIInChI=1S/C23H23N3O2S/c27-23(13-7-6-12-22-25-19-10-4-5-11-20(19)29-22)28-17-21-24-14-15-26(21)16-18-8-2-1-3-9-18/h1-5,8-11,14-15H,6-7,12-13,16-17H2
InChIKeyRAXCRYQKVYCUMW-UHFFFAOYSA-N
MW405.52 g/mol
LogP5.00
Rot. Bonds9

About (1-benzylimidazol-2-yl)methyl 5-(1,3-benzothiazol-2-yl)pentanoate

(1-benzylimidazol-2-yl)methyl 5-(1,3-benzothiazol-2-yl)pentanoate (PubChem CID 78858611) has the molecular formula C23H23N3O2S and a molecular weight of 405.52 g/mol. Its IUPAC name is (1-benzylimidazol-2-yl)methyl 5-(1,3-benzothiazol-2-yl)pentanoate.

Molecular Properties

Compound Name(1-benzylimidazol-2-yl)methyl 5-(1,3-benzothiazol-2-yl)pentanoate
PubChem CID78858611
Molecular FormulaC23H23N3O2S
Molecular Weight405.52 g/mol
Exact Mass405.15
IUPAC Name(1-benzylimidazol-2-yl)methyl 5-(1,3-benzothiazol-2-yl)pentanoate
SMILESO=C(CCCCc1nc2ccccc2s1)OCc1nccn1Cc1ccccc1
InChIInChI=1S/C23H23N3O2S/c27-23(13-7-6-12-22-25-19-10-4-5-11-20(19)29-22)28-17-21-24-14-15-26(21)16-18-8-2-1-3-9-18/h1-5,8-11,14-15H,6-7,12-13,16-17H2
InChIKeyRAXCRYQKVYCUMW-UHFFFAOYSA-N
XLogP5.00
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-(1,3-benzothiazol-2-yl)pentanoate
CID 18002644
(4-pyrazol-1-ylphenyl)methyl 3-(1,3-benzothiazol-2-yl)propanoate
CID 16569520
(5-methoxy-3-pyridinyl)methyl 5-(1,3-benzothiazol-2-yl)pentanoate
CID 167865684
[2-oxo-2-(3-phenylpropylamino)ethyl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 7896108
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 3881152
2-(4-chlorobutyl)-1,3-benzothiazole
CID 28972434
(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 4-(1,3-benzothiazol-2-yl)butanoate
CID 7895886
2-[6-(1,3-benzothiazol-2-yl)hexyl]-1,3-benzothiazole
CID 139075943
[2-oxo-2-(propan-2-ylamino)ethyl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 2498981
(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(1,3-benzothiazol-2-yl)butanoate
CID 46610387
2-(3-methylphenoxy)ethyl 4-(1,3-benzothiazol-2-yl)butanoate
CID 55320432
2-(4-sulfamoylphenoxy)ethyl 4-(1,3-benzothiazol-2-yl)butanoate
CID 34389309

Frequently Asked Questions

What is the IUPAC name of (1-benzylimidazol-2-yl)methyl 5-(1,3-benzothiazol-2-yl)pentanoate?
The IUPAC name of (1-benzylimidazol-2-yl)methyl 5-(1,3-benzothiazol-2-yl)pentanoate (CID 78858611) is (1-benzylimidazol-2-yl)methyl 5-(1,3-benzothiazol-2-yl)pentanoate.
What is the SMILES notation for (1-benzylimidazol-2-yl)methyl 5-(1,3-benzothiazol-2-yl)pentanoate?
The canonical SMILES for (1-benzylimidazol-2-yl)methyl 5-(1,3-benzothiazol-2-yl)pentanoate is O=C(CCCCc1nc2ccccc2s1)OCc1nccn1Cc1ccccc1.
What is the InChIKey of (1-benzylimidazol-2-yl)methyl 5-(1,3-benzothiazol-2-yl)pentanoate?
The InChIKey is RAXCRYQKVYCUMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O2S/c27-23(13-7-6-12-22-25-19-10-4-5-11-20(19)29-22)28-17-21-24-14-15-26(21)16-18-8-2-1-3-9-18/h1-5,8-11,14-15H,6-7,12-13,16-17H2.
What are the key properties of (1-benzylimidazol-2-yl)methyl 5-(1,3-benzothiazol-2-yl)pentanoate?
(1-benzylimidazol-2-yl)methyl 5-(1,3-benzothiazol-2-yl)pentanoate has a molecular weight of 405.52 g/mol, XLogP of 5.00, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzylimidazol-2-yl)methyl 5-(1,3-benzothiazol-2-yl)pentanoate is sourced from PubChem (CID 78858611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).