3-pyridin-4-ylpropyl 2-(1,3-benzothiazol-6-yl)acetate

C17H16N2O2S — CID 166194625

IUPAC3-pyridin-4-ylpropyl 2-(1,3-benzothiazol-6-yl)acetate
SMILESO=C(Cc1ccc2ncsc2c1)OCCCc1ccncc1
InChIInChI=1S/C17H16N2O2S/c20-17(21-9-1-2-13-5-7-18-8-6-13)11-14-3-4-15-16(10-14)22-12-19-15/h3-8,10,12H,1-2,9,11H2
InChIKeyACKUKWINCHZGPW-UHFFFAOYSA-N
MW312.39 g/mol
LogP3.41
Rot. Bonds6

About 3-pyridin-4-ylpropyl 2-(1,3-benzothiazol-6-yl)acetate

3-pyridin-4-ylpropyl 2-(1,3-benzothiazol-6-yl)acetate (PubChem CID 166194625) has the molecular formula C17H16N2O2S and a molecular weight of 312.39 g/mol. Its IUPAC name is 3-pyridin-4-ylpropyl 2-(1,3-benzothiazol-6-yl)acetate.

Molecular Properties

Compound Name3-pyridin-4-ylpropyl 2-(1,3-benzothiazol-6-yl)acetate
PubChem CID166194625
Molecular FormulaC17H16N2O2S
Molecular Weight312.39 g/mol
Exact Mass312.09
IUPAC Name3-pyridin-4-ylpropyl 2-(1,3-benzothiazol-6-yl)acetate
SMILESO=C(Cc1ccc2ncsc2c1)OCCCc1ccncc1
InChIInChI=1S/C17H16N2O2S/c20-17(21-9-1-2-13-5-7-18-8-6-13)11-14-3-4-15-16(10-14)22-12-19-15/h3-8,10,12H,1-2,9,11H2
InChIKeyACKUKWINCHZGPW-UHFFFAOYSA-N
XLogP3.41
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-pyridin-4-ylpropyl 2-(1,3-benzothiazol-6-yl)acetate?
The IUPAC name of 3-pyridin-4-ylpropyl 2-(1,3-benzothiazol-6-yl)acetate (CID 166194625) is 3-pyridin-4-ylpropyl 2-(1,3-benzothiazol-6-yl)acetate.
What is the SMILES notation for 3-pyridin-4-ylpropyl 2-(1,3-benzothiazol-6-yl)acetate?
The canonical SMILES for 3-pyridin-4-ylpropyl 2-(1,3-benzothiazol-6-yl)acetate is O=C(Cc1ccc2ncsc2c1)OCCCc1ccncc1.
What is the InChIKey of 3-pyridin-4-ylpropyl 2-(1,3-benzothiazol-6-yl)acetate?
The InChIKey is ACKUKWINCHZGPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2S/c20-17(21-9-1-2-13-5-7-18-8-6-13)11-14-3-4-15-16(10-14)22-12-19-15/h3-8,10,12H,1-2,9,11H2.
What are the key properties of 3-pyridin-4-ylpropyl 2-(1,3-benzothiazol-6-yl)acetate?
3-pyridin-4-ylpropyl 2-(1,3-benzothiazol-6-yl)acetate has a molecular weight of 312.39 g/mol, XLogP of 3.41, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyridin-4-ylpropyl 2-(1,3-benzothiazol-6-yl)acetate is sourced from PubChem (CID 166194625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).