2-[6-(pyridin-2-ylmethoxy)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carbaldehyde

C17H13N3O2S2 — CID 89084106

IUPAC2-[6-(pyridin-2-ylmethoxy)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carbaldehyde
SMILESO=CC1CSC(c2nc3ccc(OCc4ccccn4)cc3s2)=N1
InChIInChI=1S/C17H13N3O2S2/c21-8-12-10-23-16(19-12)17-20-14-5-4-13(7-15(14)24-17)22-9-11-3-1-2-6-18-11/h1-8,12H,9-10H2
InChIKeyVYMWJDLDTMTUTK-UHFFFAOYSA-N
MW355.44 g/mol
LogP3.33
Rot. Bonds5

About 2-[6-(pyridin-2-ylmethoxy)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carbaldehyde

2-[6-(pyridin-2-ylmethoxy)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carbaldehyde (PubChem CID 89084106) has the molecular formula C17H13N3O2S2 and a molecular weight of 355.44 g/mol. Its IUPAC name is 2-[6-(pyridin-2-ylmethoxy)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carbaldehyde.

Molecular Properties

Compound Name2-[6-(pyridin-2-ylmethoxy)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carbaldehyde
PubChem CID89084106
Molecular FormulaC17H13N3O2S2
Molecular Weight355.44 g/mol
Exact Mass355.04
IUPAC Name2-[6-(pyridin-2-ylmethoxy)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carbaldehyde
SMILESO=CC1CSC(c2nc3ccc(OCc4ccccn4)cc3s2)=N1
InChIInChI=1S/C17H13N3O2S2/c21-8-12-10-23-16(19-12)17-20-14-5-4-13(7-15(14)24-17)22-9-11-3-1-2-6-18-11/h1-8,12H,9-10H2
InChIKeyVYMWJDLDTMTUTK-UHFFFAOYSA-N
XLogP3.33
TPSA64.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[4-[[2-(4-formyl-4,5-dihydro-1,3-thiazol-2-yl)-1,3-benzothiazol-6-yl]oxymethyl]phenyl] acetate
CID 139514020
(4S)-2-[6-[[2-[(4R)-4-carboxy-4,5-dihydro-1,3-thiazol-2-yl]-1,3-benzothiazol-6-yl]oxymethoxy]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 59859459
1-[2-[6-[(2,4,6-trimethylphenyl)methoxy]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]ethanone
CID 121425998
1-[2-[6-(2-phenylsulfanylethoxy)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]ethanone
CID 121425984
propyl 2-[6-[(2,3,4,5,6-pentafluorophenyl)methoxy]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylate
CID 88938193
2-(6-phosphanyloxy-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 155715648
2-[6-(3,7-dimethylocta-2,6-dienoxy)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 68636978
2-[2-[2-[(2-pyridin-2-yl-1,3-benzothiazol-6-yl)oxy]ethoxy]ethoxy]ethanol
CID 138115637
3-[[2-(4-carboxy-4,5-dihydro-1,3-thiazol-2-yl)-1,3-benzothiazol-6-yl]oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 144890152
2-[6-(2-diphenylphosphanylbenzoyl)oxy-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 146168249
2-[6-[[2-diphenylphosphanyl-4-(tetradecylcarbamoyl)phenyl]methoxy]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 123516974
methyl (4S)-2-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylate
CID 58797787

Frequently Asked Questions

What is the IUPAC name of 2-[6-(pyridin-2-ylmethoxy)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carbaldehyde?
The IUPAC name of 2-[6-(pyridin-2-ylmethoxy)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carbaldehyde (CID 89084106) is 2-[6-(pyridin-2-ylmethoxy)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carbaldehyde.
What is the SMILES notation for 2-[6-(pyridin-2-ylmethoxy)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carbaldehyde?
The canonical SMILES for 2-[6-(pyridin-2-ylmethoxy)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carbaldehyde is O=CC1CSC(c2nc3ccc(OCc4ccccn4)cc3s2)=N1.
What is the InChIKey of 2-[6-(pyridin-2-ylmethoxy)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carbaldehyde?
The InChIKey is VYMWJDLDTMTUTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O2S2/c21-8-12-10-23-16(19-12)17-20-14-5-4-13(7-15(14)24-17)22-9-11-3-1-2-6-18-11/h1-8,12H,9-10H2.
What are the key properties of 2-[6-(pyridin-2-ylmethoxy)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carbaldehyde?
2-[6-(pyridin-2-ylmethoxy)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carbaldehyde has a molecular weight of 355.44 g/mol, XLogP of 3.33, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(pyridin-2-ylmethoxy)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carbaldehyde is sourced from PubChem (CID 89084106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).