4-(1-ethylbenzimidazol-2-yl)sulfanyl-2-(3-methyl-1,3-benzothiazol-2-ylidene)-3-oxobutanenitrile

C21H18N4OS2 — CID 4806363

IUPAC4-(1-ethylbenzimidazol-2-yl)sulfanyl-2-(3-methyl-1,3-benzothiazol-2-ylidene)-3-oxobutanenitrile
SMILESCCn1c(SCC(=O)C(C#N)=C2Sc3ccccc3N2C)nc2ccccc21
InChIInChI=1S/C21H18N4OS2/c1-3-25-16-9-5-4-8-15(16)23-21(25)27-13-18(26)14(12-22)20-24(2)17-10-6-7-11-19(17)28-20/h4-11H,3,13H2,1-2H3
InChIKeyRRRXKONUHUPZDX-UHFFFAOYSA-N
MW406.54 g/mol
LogP4.69
Rot. Bonds5

About 4-(1-ethylbenzimidazol-2-yl)sulfanyl-2-(3-methyl-1,3-benzothiazol-2-ylidene)-3-oxobutanenitrile

4-(1-ethylbenzimidazol-2-yl)sulfanyl-2-(3-methyl-1,3-benzothiazol-2-ylidene)-3-oxobutanenitrile (PubChem CID 4806363) has the molecular formula C21H18N4OS2 and a molecular weight of 406.54 g/mol. Its IUPAC name is 4-(1-ethylbenzimidazol-2-yl)sulfanyl-2-(3-methyl-1,3-benzothiazol-2-ylidene)-3-oxobutanenitrile.

Molecular Properties

Compound Name4-(1-ethylbenzimidazol-2-yl)sulfanyl-2-(3-methyl-1,3-benzothiazol-2-ylidene)-3-oxobutanenitrile
PubChem CID4806363
Molecular FormulaC21H18N4OS2
Molecular Weight406.54 g/mol
Exact Mass406.09
IUPAC Name4-(1-ethylbenzimidazol-2-yl)sulfanyl-2-(3-methyl-1,3-benzothiazol-2-ylidene)-3-oxobutanenitrile
SMILESCCn1c(SCC(=O)C(C#N)=C2Sc3ccccc3N2C)nc2ccccc21
InChIInChI=1S/C21H18N4OS2/c1-3-25-16-9-5-4-8-15(16)23-21(25)27-13-18(26)14(12-22)20-24(2)17-10-6-7-11-19(17)28-20/h4-11H,3,13H2,1-2H3
InChIKeyRRRXKONUHUPZDX-UHFFFAOYSA-N
XLogP4.69
TPSA61.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.54
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2Z)-2-(3-methyl-1,3-benzothiazol-2-ylidene)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-oxobutanenitrile
CID 18775966
4-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-(3-methyl-1,3-benzothiazol-2-ylidene)-3-oxobutanenitrile
CID 4806408
2-(1-ethylbenzimidazol-2-yl)sulfanylacetic acid
CID 720898
2-(1,3-dimethylbenzimidazol-2-ylidene)-3-oxo-4-(4-oxo-3-propylquinazolin-2-yl)sulfanylbutanenitrile
CID 30760731
4-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-(3-methyl-1,3-benzothiazol-2-ylidene)-3-oxobutanenitrile
CID 4806370
(2Z)-2-(3-methyl-1,3-benzothiazol-2-ylidene)-3-oxo-4-piperidin-1-ium-1-ylbutanenitrile
CID 9249700
(2Z)-4-(azocan-1-ium-1-yl)-2-(3-methyl-1,3-benzothiazol-2-ylidene)-3-oxobutanenitrile
CID 9460637
[(3Z)-3-cyano-3-(3-methyl-1,3-benzothiazol-2-ylidene)-2-oxopropyl] 2-methylquinoline-4-carboxylate
CID 7533377
2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-(5-methylhexan-2-yl)acetamide
CID 112789303
N-[(2S)-butan-2-yl]-2-(1-ethylbenzimidazol-2-yl)sulfanylacetamide
CID 7171399
N-(2-cyanoethyl)-2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-phenylacetamide
CID 7246599
2-(1-ethylbenzimidazol-2-yl)sulfanyl-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
CID 40673693

Frequently Asked Questions

What is the IUPAC name of 4-(1-ethylbenzimidazol-2-yl)sulfanyl-2-(3-methyl-1,3-benzothiazol-2-ylidene)-3-oxobutanenitrile?
The IUPAC name of 4-(1-ethylbenzimidazol-2-yl)sulfanyl-2-(3-methyl-1,3-benzothiazol-2-ylidene)-3-oxobutanenitrile (CID 4806363) is 4-(1-ethylbenzimidazol-2-yl)sulfanyl-2-(3-methyl-1,3-benzothiazol-2-ylidene)-3-oxobutanenitrile.
What is the SMILES notation for 4-(1-ethylbenzimidazol-2-yl)sulfanyl-2-(3-methyl-1,3-benzothiazol-2-ylidene)-3-oxobutanenitrile?
The canonical SMILES for 4-(1-ethylbenzimidazol-2-yl)sulfanyl-2-(3-methyl-1,3-benzothiazol-2-ylidene)-3-oxobutanenitrile is CCn1c(SCC(=O)C(C#N)=C2Sc3ccccc3N2C)nc2ccccc21.
What is the InChIKey of 4-(1-ethylbenzimidazol-2-yl)sulfanyl-2-(3-methyl-1,3-benzothiazol-2-ylidene)-3-oxobutanenitrile?
The InChIKey is RRRXKONUHUPZDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4OS2/c1-3-25-16-9-5-4-8-15(16)23-21(25)27-13-18(26)14(12-22)20-24(2)17-10-6-7-11-19(17)28-20/h4-11H,3,13H2,1-2H3.
What are the key properties of 4-(1-ethylbenzimidazol-2-yl)sulfanyl-2-(3-methyl-1,3-benzothiazol-2-ylidene)-3-oxobutanenitrile?
4-(1-ethylbenzimidazol-2-yl)sulfanyl-2-(3-methyl-1,3-benzothiazol-2-ylidene)-3-oxobutanenitrile has a molecular weight of 406.54 g/mol, XLogP of 4.69, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-ethylbenzimidazol-2-yl)sulfanyl-2-(3-methyl-1,3-benzothiazol-2-ylidene)-3-oxobutanenitrile is sourced from PubChem (CID 4806363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).