5-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1,3-diethylbenzimidazol-2-one

C18H18N4O3S — CID 92589778

IUPAC5-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1,3-diethylbenzimidazol-2-one
SMILESCCn1c(=O)n(CC)c2cc(C3=NS(=O)(=O)c4ccccc4N3)ccc21
InChIInChI=1S/C18H18N4O3S/c1-3-21-14-10-9-12(11-15(14)22(4-2)18(21)23)17-19-13-7-5-6-8-16(13)26(24,25)20-17/h5-11H,3-4H2,1-2H3,(H,19,20)
InChIKeyOALLBQJTNXXHJC-UHFFFAOYSA-N
MW370.43 g/mol
LogP2.40
Rot. Bonds3

About 5-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1,3-diethylbenzimidazol-2-one

5-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1,3-diethylbenzimidazol-2-one (PubChem CID 92589778) has the molecular formula C18H18N4O3S and a molecular weight of 370.43 g/mol. Its IUPAC name is 5-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1,3-diethylbenzimidazol-2-one.

Molecular Properties

Compound Name5-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1,3-diethylbenzimidazol-2-one
PubChem CID92589778
Molecular FormulaC18H18N4O3S
Molecular Weight370.43 g/mol
Exact Mass370.11
IUPAC Name5-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1,3-diethylbenzimidazol-2-one
SMILESCCn1c(=O)n(CC)c2cc(C3=NS(=O)(=O)c4ccccc4N3)ccc21
InChIInChI=1S/C18H18N4O3S/c1-3-21-14-10-9-12(11-15(14)22(4-2)18(21)23)17-19-13-7-5-6-8-16(13)26(24,25)20-17/h5-11H,3-4H2,1-2H3,(H,19,20)
InChIKeyOALLBQJTNXXHJC-UHFFFAOYSA-N
XLogP2.40
TPSA85.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1,3-diethylbenzimidazol-2-one?
The IUPAC name of 5-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1,3-diethylbenzimidazol-2-one (CID 92589778) is 5-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1,3-diethylbenzimidazol-2-one.
What is the SMILES notation for 5-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1,3-diethylbenzimidazol-2-one?
The canonical SMILES for 5-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1,3-diethylbenzimidazol-2-one is CCn1c(=O)n(CC)c2cc(C3=NS(=O)(=O)c4ccccc4N3)ccc21.
What is the InChIKey of 5-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1,3-diethylbenzimidazol-2-one?
The InChIKey is OALLBQJTNXXHJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O3S/c1-3-21-14-10-9-12(11-15(14)22(4-2)18(21)23)17-19-13-7-5-6-8-16(13)26(24,25)20-17/h5-11H,3-4H2,1-2H3,(H,19,20).
What are the key properties of 5-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1,3-diethylbenzimidazol-2-one?
5-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1,3-diethylbenzimidazol-2-one has a molecular weight of 370.43 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1,3-diethylbenzimidazol-2-one is sourced from PubChem (CID 92589778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).