4-[[1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-1,1-dioxo-1λ6,4-benzothiazin-3-one

C20H20FN3O3S — CID 23516963

IUPAC4-[[1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-1,1-dioxo-1λ6,4-benzothiazin-3-one
SMILESO=C1CS(=O)(=O)c2ccccc2N1Cc1nc2ccccc2n1CCCCF
InChIInChI=1S/C20H20FN3O3S/c21-11-5-6-12-23-16-8-2-1-7-15(16)22-19(23)13-24-17-9-3-4-10-18(17)28(26,27)14-20(24)25/h1-4,7-10H,5-6,11-14H2
InChIKeyADMAUHQVPJVJHS-UHFFFAOYSA-N
MW401.46 g/mol
LogP3.11
Rot. Bonds6

About 4-[[1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-1,1-dioxo-1λ6,4-benzothiazin-3-one

4-[[1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-1,1-dioxo-1λ6,4-benzothiazin-3-one (PubChem CID 23516963) has the molecular formula C20H20FN3O3S and a molecular weight of 401.46 g/mol. Its IUPAC name is 4-[[1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-1,1-dioxo-1λ6,4-benzothiazin-3-one.

Molecular Properties

Compound Name4-[[1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-1,1-dioxo-1λ6,4-benzothiazin-3-one
PubChem CID23516963
Molecular FormulaC20H20FN3O3S
Molecular Weight401.46 g/mol
Exact Mass401.12
IUPAC Name4-[[1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-1,1-dioxo-1λ6,4-benzothiazin-3-one
SMILESO=C1CS(=O)(=O)c2ccccc2N1Cc1nc2ccccc2n1CCCCF
InChIInChI=1S/C20H20FN3O3S/c21-11-5-6-12-23-16-8-2-1-7-15(16)22-19(23)13-24-17-9-3-4-10-18(17)28(26,27)14-20(24)25/h1-4,7-10H,5-6,11-14H2
InChIKeyADMAUHQVPJVJHS-UHFFFAOYSA-N
XLogP3.11
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-1,1-dioxo-1λ6,4-benzothiazin-3-one?
The IUPAC name of 4-[[1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-1,1-dioxo-1λ6,4-benzothiazin-3-one (CID 23516963) is 4-[[1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-1,1-dioxo-1λ6,4-benzothiazin-3-one.
What is the SMILES notation for 4-[[1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-1,1-dioxo-1λ6,4-benzothiazin-3-one?
The canonical SMILES for 4-[[1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-1,1-dioxo-1λ6,4-benzothiazin-3-one is O=C1CS(=O)(=O)c2ccccc2N1Cc1nc2ccccc2n1CCCCF.
What is the InChIKey of 4-[[1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-1,1-dioxo-1λ6,4-benzothiazin-3-one?
The InChIKey is ADMAUHQVPJVJHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O3S/c21-11-5-6-12-23-16-8-2-1-7-15(16)22-19(23)13-24-17-9-3-4-10-18(17)28(26,27)14-20(24)25/h1-4,7-10H,5-6,11-14H2.
What are the key properties of 4-[[1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-1,1-dioxo-1λ6,4-benzothiazin-3-one?
4-[[1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-1,1-dioxo-1λ6,4-benzothiazin-3-one has a molecular weight of 401.46 g/mol, XLogP of 3.11, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-1,1-dioxo-1λ6,4-benzothiazin-3-one is sourced from PubChem (CID 23516963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).