acetaldehyde;6-(6-amino-3-pyridinyl)-N-methyl-1,3-benzothiazol-2-amine;ethane

C17H22N4OS — CID 143527879

IUPACacetaldehyde;6-(6-amino-3-pyridinyl)-N-methyl-1,3-benzothiazol-2-amine;ethane
SMILESCC.CC=O.CNc1nc2ccc(-c3ccc(N)nc3)cc2s1
InChIInChI=1S/C13H12N4S.C2H4O.C2H6/c1-15-13-17-10-4-2-8(6-11(10)18-13)9-3-5-12(14)16-7-9;1-2-3;1-2/h2-7H,1H3,(H2,14,16)(H,15,17);2H,1H3;1-2H3
InChIKeyJZDGCFZOBZTXKF-UHFFFAOYSA-N
MW330.46 g/mol
LogP4.21
Rot. Bonds2

About acetaldehyde;6-(6-amino-3-pyridinyl)-N-methyl-1,3-benzothiazol-2-amine;ethane

acetaldehyde;6-(6-amino-3-pyridinyl)-N-methyl-1,3-benzothiazol-2-amine;ethane (PubChem CID 143527879) has the molecular formula C17H22N4OS and a molecular weight of 330.46 g/mol. Its IUPAC name is acetaldehyde;6-(6-amino-3-pyridinyl)-N-methyl-1,3-benzothiazol-2-amine;ethane.

Molecular Properties

Compound Nameacetaldehyde;6-(6-amino-3-pyridinyl)-N-methyl-1,3-benzothiazol-2-amine;ethane
PubChem CID143527879
Molecular FormulaC17H22N4OS
Molecular Weight330.46 g/mol
Exact Mass330.15
IUPAC Nameacetaldehyde;6-(6-amino-3-pyridinyl)-N-methyl-1,3-benzothiazol-2-amine;ethane
SMILESCC.CC=O.CNc1nc2ccc(-c3ccc(N)nc3)cc2s1
InChIInChI=1S/C13H12N4S.C2H4O.C2H6/c1-15-13-17-10-4-2-8(6-11(10)18-13)9-3-5-12(14)16-7-9;1-2-3;1-2/h2-7H,1H3,(H2,14,16)(H,15,17);2H,1H3;1-2H3
InChIKeyJZDGCFZOBZTXKF-UHFFFAOYSA-N
XLogP4.21
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.46
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetaldehyde;6-(6-amino-3-pyridinyl)-N-methyl-1,3-benzothiazol-2-amine;ethane?
The IUPAC name of acetaldehyde;6-(6-amino-3-pyridinyl)-N-methyl-1,3-benzothiazol-2-amine;ethane (CID 143527879) is acetaldehyde;6-(6-amino-3-pyridinyl)-N-methyl-1,3-benzothiazol-2-amine;ethane.
What is the SMILES notation for acetaldehyde;6-(6-amino-3-pyridinyl)-N-methyl-1,3-benzothiazol-2-amine;ethane?
The canonical SMILES for acetaldehyde;6-(6-amino-3-pyridinyl)-N-methyl-1,3-benzothiazol-2-amine;ethane is CC.CC=O.CNc1nc2ccc(-c3ccc(N)nc3)cc2s1.
What is the InChIKey of acetaldehyde;6-(6-amino-3-pyridinyl)-N-methyl-1,3-benzothiazol-2-amine;ethane?
The InChIKey is JZDGCFZOBZTXKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4S.C2H4O.C2H6/c1-15-13-17-10-4-2-8(6-11(10)18-13)9-3-5-12(14)16-7-9;1-2-3;1-2/h2-7H,1H3,(H2,14,16)(H,15,17);2H,1H3;1-2H3.
What are the key properties of acetaldehyde;6-(6-amino-3-pyridinyl)-N-methyl-1,3-benzothiazol-2-amine;ethane?
acetaldehyde;6-(6-amino-3-pyridinyl)-N-methyl-1,3-benzothiazol-2-amine;ethane has a molecular weight of 330.46 g/mol, XLogP of 4.21, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde;6-(6-amino-3-pyridinyl)-N-methyl-1,3-benzothiazol-2-amine;ethane is sourced from PubChem (CID 143527879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).