1-[2-[5-(methylaminomethyl)-3-pyridinyl]-1,3-benzothiazol-5-yl]ethanone

C16H15N3OS — CID 156596242

IUPAC1-[2-[5-(methylaminomethyl)-3-pyridinyl]-1,3-benzothiazol-5-yl]ethanone
SMILESCNCc1cncc(-c2nc3cc(C(C)=O)ccc3s2)c1
InChIInChI=1S/C16H15N3OS/c1-10(20)12-3-4-15-14(6-12)19-16(21-15)13-5-11(7-17-2)8-18-9-13/h3-6,8-9,17H,7H2,1-2H3
InChIKeySPXZEACRKPDGIZ-UHFFFAOYSA-N
MW297.38 g/mol
LogP3.28
Rot. Bonds4

About 1-[2-[5-(methylaminomethyl)-3-pyridinyl]-1,3-benzothiazol-5-yl]ethanone

1-[2-[5-(methylaminomethyl)-3-pyridinyl]-1,3-benzothiazol-5-yl]ethanone (PubChem CID 156596242) has the molecular formula C16H15N3OS and a molecular weight of 297.38 g/mol. Its IUPAC name is 1-[2-[5-(methylaminomethyl)-3-pyridinyl]-1,3-benzothiazol-5-yl]ethanone.

Molecular Properties

Compound Name1-[2-[5-(methylaminomethyl)-3-pyridinyl]-1,3-benzothiazol-5-yl]ethanone
PubChem CID156596242
Molecular FormulaC16H15N3OS
Molecular Weight297.38 g/mol
Exact Mass297.09
IUPAC Name1-[2-[5-(methylaminomethyl)-3-pyridinyl]-1,3-benzothiazol-5-yl]ethanone
SMILESCNCc1cncc(-c2nc3cc(C(C)=O)ccc3s2)c1
InChIInChI=1S/C16H15N3OS/c1-10(20)12-3-4-15-14(6-12)19-16(21-15)13-5-11(7-17-2)8-18-9-13/h3-6,8-9,17H,7H2,1-2H3
InChIKeySPXZEACRKPDGIZ-UHFFFAOYSA-N
XLogP3.28
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[5-(methylaminomethyl)-3-pyridinyl]-1,3-benzothiazol-5-yl]ethanone?
The IUPAC name of 1-[2-[5-(methylaminomethyl)-3-pyridinyl]-1,3-benzothiazol-5-yl]ethanone (CID 156596242) is 1-[2-[5-(methylaminomethyl)-3-pyridinyl]-1,3-benzothiazol-5-yl]ethanone.
What is the SMILES notation for 1-[2-[5-(methylaminomethyl)-3-pyridinyl]-1,3-benzothiazol-5-yl]ethanone?
The canonical SMILES for 1-[2-[5-(methylaminomethyl)-3-pyridinyl]-1,3-benzothiazol-5-yl]ethanone is CNCc1cncc(-c2nc3cc(C(C)=O)ccc3s2)c1.
What is the InChIKey of 1-[2-[5-(methylaminomethyl)-3-pyridinyl]-1,3-benzothiazol-5-yl]ethanone?
The InChIKey is SPXZEACRKPDGIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3OS/c1-10(20)12-3-4-15-14(6-12)19-16(21-15)13-5-11(7-17-2)8-18-9-13/h3-6,8-9,17H,7H2,1-2H3.
What are the key properties of 1-[2-[5-(methylaminomethyl)-3-pyridinyl]-1,3-benzothiazol-5-yl]ethanone?
1-[2-[5-(methylaminomethyl)-3-pyridinyl]-1,3-benzothiazol-5-yl]ethanone has a molecular weight of 297.38 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[5-(methylaminomethyl)-3-pyridinyl]-1,3-benzothiazol-5-yl]ethanone is sourced from PubChem (CID 156596242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).