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

C19H20N2O3S — CID 167865684

IUPAC(5-methoxy-3-pyridinyl)methyl 5-(1,3-benzothiazol-2-yl)pentanoate
SMILESCOc1cncc(COC(=O)CCCCc2nc3ccccc3s2)c1
InChIInChI=1S/C19H20N2O3S/c1-23-15-10-14(11-20-12-15)13-24-19(22)9-5-4-8-18-21-16-6-2-3-7-17(16)25-18/h2-3,6-7,10-12H,4-5,8-9,13H2,1H3
InChIKeyFEOVFDGQPYXTDJ-UHFFFAOYSA-N
MW356.45 g/mol
LogP4.16
Rot. Bonds8

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

(5-methoxy-3-pyridinyl)methyl 5-(1,3-benzothiazol-2-yl)pentanoate (PubChem CID 167865684) has the molecular formula C19H20N2O3S and a molecular weight of 356.45 g/mol. Its IUPAC name is (5-methoxy-3-pyridinyl)methyl 5-(1,3-benzothiazol-2-yl)pentanoate.

Molecular Properties

Compound Name(5-methoxy-3-pyridinyl)methyl 5-(1,3-benzothiazol-2-yl)pentanoate
PubChem CID167865684
Molecular FormulaC19H20N2O3S
Molecular Weight356.45 g/mol
Exact Mass356.12
IUPAC Name(5-methoxy-3-pyridinyl)methyl 5-(1,3-benzothiazol-2-yl)pentanoate
SMILESCOc1cncc(COC(=O)CCCCc2nc3ccccc3s2)c1
InChIInChI=1S/C19H20N2O3S/c1-23-15-10-14(11-20-12-15)13-24-19(22)9-5-4-8-18-21-16-6-2-3-7-17(16)25-18/h2-3,6-7,10-12H,4-5,8-9,13H2,1H3
InChIKeyFEOVFDGQPYXTDJ-UHFFFAOYSA-N
XLogP4.16
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 54.16
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
2-(3-methylphenoxy)ethyl 4-(1,3-benzothiazol-2-yl)butanoate
CID 55320432
(4,5-dimethoxy-2-methylphenyl)methyl 3-(1,3-benzothiazol-2-yl)propanoate
CID 7847006
(1-benzylimidazol-2-yl)methyl 5-(1,3-benzothiazol-2-yl)pentanoate
CID 78858611
N-[3-(1,3-benzothiazol-2-yl)propyl]-2-(3-methoxyphenyl)acetamide
CID 46426483
[2-oxo-2-(propan-2-ylamino)ethyl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 2498981
2-(4-sulfamoylphenoxy)ethyl 4-(1,3-benzothiazol-2-yl)butanoate
CID 34389309
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 3881152
methyl 4-[4-(1,3-benzothiazol-2-yl)butanoyloxy]benzoate
CID 8961336
[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 2433698
N-(3-amino-4-methoxyphenyl)-5-(1,3-benzothiazol-2-yl)pentanamide
CID 119418973
ethyl 3-(6-methoxy-1,3-benzothiazol-2-yl)propanoate
CID 146663754

Frequently Asked Questions

What is the IUPAC name of (5-methoxy-3-pyridinyl)methyl 5-(1,3-benzothiazol-2-yl)pentanoate?
The IUPAC name of (5-methoxy-3-pyridinyl)methyl 5-(1,3-benzothiazol-2-yl)pentanoate (CID 167865684) is (5-methoxy-3-pyridinyl)methyl 5-(1,3-benzothiazol-2-yl)pentanoate.
What is the SMILES notation for (5-methoxy-3-pyridinyl)methyl 5-(1,3-benzothiazol-2-yl)pentanoate?
The canonical SMILES for (5-methoxy-3-pyridinyl)methyl 5-(1,3-benzothiazol-2-yl)pentanoate is COc1cncc(COC(=O)CCCCc2nc3ccccc3s2)c1.
What is the InChIKey of (5-methoxy-3-pyridinyl)methyl 5-(1,3-benzothiazol-2-yl)pentanoate?
The InChIKey is FEOVFDGQPYXTDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O3S/c1-23-15-10-14(11-20-12-15)13-24-19(22)9-5-4-8-18-21-16-6-2-3-7-17(16)25-18/h2-3,6-7,10-12H,4-5,8-9,13H2,1H3.
What are the key properties of (5-methoxy-3-pyridinyl)methyl 5-(1,3-benzothiazol-2-yl)pentanoate?
(5-methoxy-3-pyridinyl)methyl 5-(1,3-benzothiazol-2-yl)pentanoate has a molecular weight of 356.45 g/mol, XLogP of 4.16, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methoxy-3-pyridinyl)methyl 5-(1,3-benzothiazol-2-yl)pentanoate is sourced from PubChem (CID 167865684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).