(5-methyl-3-pyridinyl)methyl 3-(1,3-benzothiazol-6-yl)propanoate

C17H16N2O2S — CID 166360199

IUPAC(5-methyl-3-pyridinyl)methyl 3-(1,3-benzothiazol-6-yl)propanoate
SMILESCc1cncc(COC(=O)CCc2ccc3ncsc3c2)c1
InChIInChI=1S/C17H16N2O2S/c1-12-6-14(9-18-8-12)10-21-17(20)5-3-13-2-4-15-16(7-13)22-11-19-15/h2,4,6-9,11H,3,5,10H2,1H3
InChIKeyAOODKJMSUCXCBE-UHFFFAOYSA-N
MW312.39 g/mol
LogP3.68
Rot. Bonds5

About (5-methyl-3-pyridinyl)methyl 3-(1,3-benzothiazol-6-yl)propanoate

(5-methyl-3-pyridinyl)methyl 3-(1,3-benzothiazol-6-yl)propanoate (PubChem CID 166360199) has the molecular formula C17H16N2O2S and a molecular weight of 312.39 g/mol. Its IUPAC name is (5-methyl-3-pyridinyl)methyl 3-(1,3-benzothiazol-6-yl)propanoate.

Molecular Properties

Compound Name(5-methyl-3-pyridinyl)methyl 3-(1,3-benzothiazol-6-yl)propanoate
PubChem CID166360199
Molecular FormulaC17H16N2O2S
Molecular Weight312.39 g/mol
Exact Mass312.09
IUPAC Name(5-methyl-3-pyridinyl)methyl 3-(1,3-benzothiazol-6-yl)propanoate
SMILESCc1cncc(COC(=O)CCc2ccc3ncsc3c2)c1
InChIInChI=1S/C17H16N2O2S/c1-12-6-14(9-18-8-12)10-21-17(20)5-3-13-2-4-15-16(7-13)22-11-19-15/h2,4,6-9,11H,3,5,10H2,1H3
InChIKeyAOODKJMSUCXCBE-UHFFFAOYSA-N
XLogP3.68
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5-methyl-3-pyridinyl)methyl 3-(1,3-benzothiazol-6-yl)propanoate?
The IUPAC name of (5-methyl-3-pyridinyl)methyl 3-(1,3-benzothiazol-6-yl)propanoate (CID 166360199) is (5-methyl-3-pyridinyl)methyl 3-(1,3-benzothiazol-6-yl)propanoate.
What is the SMILES notation for (5-methyl-3-pyridinyl)methyl 3-(1,3-benzothiazol-6-yl)propanoate?
The canonical SMILES for (5-methyl-3-pyridinyl)methyl 3-(1,3-benzothiazol-6-yl)propanoate is Cc1cncc(COC(=O)CCc2ccc3ncsc3c2)c1.
What is the InChIKey of (5-methyl-3-pyridinyl)methyl 3-(1,3-benzothiazol-6-yl)propanoate?
The InChIKey is AOODKJMSUCXCBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2S/c1-12-6-14(9-18-8-12)10-21-17(20)5-3-13-2-4-15-16(7-13)22-11-19-15/h2,4,6-9,11H,3,5,10H2,1H3.
What are the key properties of (5-methyl-3-pyridinyl)methyl 3-(1,3-benzothiazol-6-yl)propanoate?
(5-methyl-3-pyridinyl)methyl 3-(1,3-benzothiazol-6-yl)propanoate has a molecular weight of 312.39 g/mol, XLogP of 3.68, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-3-pyridinyl)methyl 3-(1,3-benzothiazol-6-yl)propanoate is sourced from PubChem (CID 166360199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).