2-(1-butyl-3-methylbenzimidazol-2-ylidene)-2-(1,1-dioxo-1,2-benzothiazol-3-yl)acetonitrile

C21H20N4O2S — CID 5049858

IUPAC2-(1-butyl-3-methylbenzimidazol-2-ylidene)-2-(1,1-dioxo-1,2-benzothiazol-3-yl)acetonitrile
SMILESCCCCN1C(=C(C#N)C2=NS(=O)(=O)c3ccccc32)N(C)c2ccccc21
InChIInChI=1S/C21H20N4O2S/c1-3-4-13-25-18-11-7-6-10-17(18)24(2)21(25)16(14-22)20-15-9-5-8-12-19(15)28(26,27)23-20/h5-12H,3-4,13H2,1-2H3
InChIKeyBNFUFVGHROWJHV-UHFFFAOYSA-N
MW392.48 g/mol
LogP3.67
Rot. Bonds4

About 2-(1-butyl-3-methylbenzimidazol-2-ylidene)-2-(1,1-dioxo-1,2-benzothiazol-3-yl)acetonitrile

2-(1-butyl-3-methylbenzimidazol-2-ylidene)-2-(1,1-dioxo-1,2-benzothiazol-3-yl)acetonitrile (PubChem CID 5049858) has the molecular formula C21H20N4O2S and a molecular weight of 392.48 g/mol. Its IUPAC name is 2-(1-butyl-3-methylbenzimidazol-2-ylidene)-2-(1,1-dioxo-1,2-benzothiazol-3-yl)acetonitrile.

Molecular Properties

Compound Name2-(1-butyl-3-methylbenzimidazol-2-ylidene)-2-(1,1-dioxo-1,2-benzothiazol-3-yl)acetonitrile
PubChem CID5049858
Molecular FormulaC21H20N4O2S
Molecular Weight392.48 g/mol
Exact Mass392.13
IUPAC Name2-(1-butyl-3-methylbenzimidazol-2-ylidene)-2-(1,1-dioxo-1,2-benzothiazol-3-yl)acetonitrile
SMILESCCCCN1C(=C(C#N)C2=NS(=O)(=O)c3ccccc32)N(C)c2ccccc21
InChIInChI=1S/C21H20N4O2S/c1-3-4-13-25-18-11-7-6-10-17(18)24(2)21(25)16(14-22)20-15-9-5-8-12-19(15)28(26,27)23-20/h5-12H,3-4,13H2,1-2H3
InChIKeyBNFUFVGHROWJHV-UHFFFAOYSA-N
XLogP3.67
TPSA76.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-3-undecyl-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 175193265
2-[(4-butyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-cyclopentylacetamide
CID 8669476
ethyl 2-[[2-[(4-butyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]acetyl]amino]benzoate
CID 16956394
4-butyl-3-[(2-chlorophenyl)methylsulfanyl]-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 9153865
tert-butyl 2-cyano-2-(10-hexylacridin-9-ylidene)acetate
CID 177419701
2-[(4-butyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-(3,5-dimethylphenyl)acetamide
CID 22589091
2-[(4-butyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone
CID 8669473
5-methyl-10-octadecylphenazine
CID 10813380
methyl 3-[(4-butyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanylmethyl]-4-methoxybenzoate
CID 16956410
3-propyl-1,2-benzothiazole 1,1-dioxide
CID 135384944
(2R)-1-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]-2-methylbutan-1-one
CID 94029903
2-[(4-butyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide
CID 18591986

Frequently Asked Questions

What is the IUPAC name of 2-(1-butyl-3-methylbenzimidazol-2-ylidene)-2-(1,1-dioxo-1,2-benzothiazol-3-yl)acetonitrile?
The IUPAC name of 2-(1-butyl-3-methylbenzimidazol-2-ylidene)-2-(1,1-dioxo-1,2-benzothiazol-3-yl)acetonitrile (CID 5049858) is 2-(1-butyl-3-methylbenzimidazol-2-ylidene)-2-(1,1-dioxo-1,2-benzothiazol-3-yl)acetonitrile.
What is the SMILES notation for 2-(1-butyl-3-methylbenzimidazol-2-ylidene)-2-(1,1-dioxo-1,2-benzothiazol-3-yl)acetonitrile?
The canonical SMILES for 2-(1-butyl-3-methylbenzimidazol-2-ylidene)-2-(1,1-dioxo-1,2-benzothiazol-3-yl)acetonitrile is CCCCN1C(=C(C#N)C2=NS(=O)(=O)c3ccccc32)N(C)c2ccccc21.
What is the InChIKey of 2-(1-butyl-3-methylbenzimidazol-2-ylidene)-2-(1,1-dioxo-1,2-benzothiazol-3-yl)acetonitrile?
The InChIKey is BNFUFVGHROWJHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O2S/c1-3-4-13-25-18-11-7-6-10-17(18)24(2)21(25)16(14-22)20-15-9-5-8-12-19(15)28(26,27)23-20/h5-12H,3-4,13H2,1-2H3.
What are the key properties of 2-(1-butyl-3-methylbenzimidazol-2-ylidene)-2-(1,1-dioxo-1,2-benzothiazol-3-yl)acetonitrile?
2-(1-butyl-3-methylbenzimidazol-2-ylidene)-2-(1,1-dioxo-1,2-benzothiazol-3-yl)acetonitrile has a molecular weight of 392.48 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-butyl-3-methylbenzimidazol-2-ylidene)-2-(1,1-dioxo-1,2-benzothiazol-3-yl)acetonitrile is sourced from PubChem (CID 5049858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).