4-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-(3-methyl-1,3-benzothiazol-2-ylidene)-3-oxobutanenitrile

C17H17N5O2S3 — CID 4806370

IUPAC4-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-(3-methyl-1,3-benzothiazol-2-ylidene)-3-oxobutanenitrile
SMILESCOCCNc1nnc(SCC(=O)C(C#N)=C2Sc3ccccc3N2C)s1
InChIInChI=1S/C17H17N5O2S3/c1-22-12-5-3-4-6-14(12)26-15(22)11(9-18)13(23)10-25-17-21-20-16(27-17)19-7-8-24-2/h3-6H,7-8,10H2,1-2H3,(H,19,20)
InChIKeyWHUJLEUJAOVYEB-UHFFFAOYSA-N
MW419.56 g/mol
LogP3.23
Rot. Bonds8

About 4-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-(3-methyl-1,3-benzothiazol-2-ylidene)-3-oxobutanenitrile

4-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-(3-methyl-1,3-benzothiazol-2-ylidene)-3-oxobutanenitrile (PubChem CID 4806370) has the molecular formula C17H17N5O2S3 and a molecular weight of 419.56 g/mol. Its IUPAC name is 4-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-(3-methyl-1,3-benzothiazol-2-ylidene)-3-oxobutanenitrile.

Molecular Properties

Compound Name4-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-(3-methyl-1,3-benzothiazol-2-ylidene)-3-oxobutanenitrile
PubChem CID4806370
Molecular FormulaC17H17N5O2S3
Molecular Weight419.56 g/mol
Exact Mass419.05
IUPAC Name4-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-(3-methyl-1,3-benzothiazol-2-ylidene)-3-oxobutanenitrile
SMILESCOCCNc1nnc(SCC(=O)C(C#N)=C2Sc3ccccc3N2C)s1
InChIInChI=1S/C17H17N5O2S3/c1-22-12-5-3-4-6-14(12)26-15(22)11(9-18)13(23)10-25-17-21-20-16(27-17)19-7-8-24-2/h3-6H,7-8,10H2,1-2H3,(H,19,20)
InChIKeyWHUJLEUJAOVYEB-UHFFFAOYSA-N
XLogP3.23
TPSA91.14 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.56
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(3-methyl-1,3-benzothiazol-2-ylidene)-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-3-oxobutanenitrile
CID 4806417
(2Z)-2-(3-methyl-1,3-benzothiazol-2-ylidene)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-oxobutanenitrile
CID 18775966
5-benzylsulfanyl-N-(2-methoxyethyl)-1,3,4-thiadiazol-2-amine
CID 4819058
N-ethyl-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 43036481
N-(3,4-dihydro-2H-chromen-4-yl)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 17426383
1-(3,4-dimethoxyphenyl)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 7965296
2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 7485268
4-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-N-phenylbenzamide
CID 7965312
2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone
CID 55469732
(2Z)-2-(3-methyl-1,3-benzothiazol-2-ylidene)-3-oxo-4-piperidin-1-ium-1-ylbutanenitrile
CID 9249700
2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2,4,5-trimethylphenyl)ethanone
CID 4819732
N-(4-acetylphenyl)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7969830

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-(3-methyl-1,3-benzothiazol-2-ylidene)-3-oxobutanenitrile?
The IUPAC name of 4-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-(3-methyl-1,3-benzothiazol-2-ylidene)-3-oxobutanenitrile (CID 4806370) is 4-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-(3-methyl-1,3-benzothiazol-2-ylidene)-3-oxobutanenitrile.
What is the SMILES notation for 4-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-(3-methyl-1,3-benzothiazol-2-ylidene)-3-oxobutanenitrile?
The canonical SMILES for 4-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-(3-methyl-1,3-benzothiazol-2-ylidene)-3-oxobutanenitrile is COCCNc1nnc(SCC(=O)C(C#N)=C2Sc3ccccc3N2C)s1.
What is the InChIKey of 4-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-(3-methyl-1,3-benzothiazol-2-ylidene)-3-oxobutanenitrile?
The InChIKey is WHUJLEUJAOVYEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O2S3/c1-22-12-5-3-4-6-14(12)26-15(22)11(9-18)13(23)10-25-17-21-20-16(27-17)19-7-8-24-2/h3-6H,7-8,10H2,1-2H3,(H,19,20).
What are the key properties of 4-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-(3-methyl-1,3-benzothiazol-2-ylidene)-3-oxobutanenitrile?
4-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-(3-methyl-1,3-benzothiazol-2-ylidene)-3-oxobutanenitrile has a molecular weight of 419.56 g/mol, XLogP of 3.23, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-(3-methyl-1,3-benzothiazol-2-ylidene)-3-oxobutanenitrile is sourced from PubChem (CID 4806370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).