1-[2-[6-(2-phenylsulfanylethoxy)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]ethanone

C20H18N2O2S3 — CID 121425984

IUPAC1-[2-[6-(2-phenylsulfanylethoxy)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]ethanone
SMILESCC(=O)C1CSC(c2nc3ccc(OCCSc4ccccc4)cc3s2)=N1
InChIInChI=1S/C20H18N2O2S3/c1-13(23)17-12-26-19(22-17)20-21-16-8-7-14(11-18(16)27-20)24-9-10-25-15-5-3-2-4-6-15/h2-8,11,17H,9-10,12H2,1H3
InChIKeyCMYPODPYVAGHAH-UHFFFAOYSA-N
MW414.58 g/mol
LogP4.92
Rot. Bonds7

About 1-[2-[6-(2-phenylsulfanylethoxy)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]ethanone

1-[2-[6-(2-phenylsulfanylethoxy)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]ethanone (PubChem CID 121425984) has the molecular formula C20H18N2O2S3 and a molecular weight of 414.58 g/mol. Its IUPAC name is 1-[2-[6-(2-phenylsulfanylethoxy)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]ethanone.

Molecular Properties

Compound Name1-[2-[6-(2-phenylsulfanylethoxy)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]ethanone
PubChem CID121425984
Molecular FormulaC20H18N2O2S3
Molecular Weight414.58 g/mol
Exact Mass414.05
IUPAC Name1-[2-[6-(2-phenylsulfanylethoxy)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]ethanone
SMILESCC(=O)C1CSC(c2nc3ccc(OCCSc4ccccc4)cc3s2)=N1
InChIInChI=1S/C20H18N2O2S3/c1-13(23)17-12-26-19(22-17)20-21-16-8-7-14(11-18(16)27-20)24-9-10-25-15-5-3-2-4-6-15/h2-8,11,17H,9-10,12H2,1H3
InChIKeyCMYPODPYVAGHAH-UHFFFAOYSA-N
XLogP4.92
TPSA51.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.58
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(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-(1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazol-4-yl]ethanone;ethane
CID 165012603
1-[2-[6-(dibenzylamino)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]ethanone
CID 59859461
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-(6-phosphanyloxy-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 155715648
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
1-[(4S)-2-[6-(dimethylamino)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]ethanone
CID 59805154
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
(4S)-2-(6-propan-2-yl-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 118286689
(4S)-2-[6-[3-(4-acetyloxyphenyl)propyl]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 90436188
2-[6-(2-diphenylphosphanylbenzoyl)oxy-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 146168249

Frequently Asked Questions

What is the IUPAC name of 1-[2-[6-(2-phenylsulfanylethoxy)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]ethanone?
The IUPAC name of 1-[2-[6-(2-phenylsulfanylethoxy)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]ethanone (CID 121425984) is 1-[2-[6-(2-phenylsulfanylethoxy)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]ethanone.
What is the SMILES notation for 1-[2-[6-(2-phenylsulfanylethoxy)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]ethanone?
The canonical SMILES for 1-[2-[6-(2-phenylsulfanylethoxy)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]ethanone is CC(=O)C1CSC(c2nc3ccc(OCCSc4ccccc4)cc3s2)=N1.
What is the InChIKey of 1-[2-[6-(2-phenylsulfanylethoxy)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]ethanone?
The InChIKey is CMYPODPYVAGHAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O2S3/c1-13(23)17-12-26-19(22-17)20-21-16-8-7-14(11-18(16)27-20)24-9-10-25-15-5-3-2-4-6-15/h2-8,11,17H,9-10,12H2,1H3.
What are the key properties of 1-[2-[6-(2-phenylsulfanylethoxy)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]ethanone?
1-[2-[6-(2-phenylsulfanylethoxy)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]ethanone has a molecular weight of 414.58 g/mol, XLogP of 4.92, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[6-(2-phenylsulfanylethoxy)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]ethanone is sourced from PubChem (CID 121425984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).