4-(1,1-dioxo-4H-1λ6,4-benzothiazin-3-yl)-5-hydroxy-2-(3-methylbutyl)-6-thiophen-2-ylpyridazin-3-one

C21H21N3O4S2 — CID 59706375

IUPAC4-(1,1-dioxo-4H-1λ6,4-benzothiazin-3-yl)-5-hydroxy-2-(3-methylbutyl)-6-thiophen-2-ylpyridazin-3-one
SMILESCC(C)CCn1nc(-c2cccs2)c(O)c(C2=CS(=O)(=O)c3ccccc3N2)c1=O
InChIInChI=1S/C21H21N3O4S2/c1-13(2)9-10-24-21(26)18(20(25)19(23-24)16-7-5-11-29-16)15-12-30(27,28)17-8-4-3-6-14(17)22-15/h3-8,11-13,22,25H,9-10H2,1-2H3
InChIKeyLQXPBROBLIFEFR-UHFFFAOYSA-N
MW443.55 g/mol
LogP3.92
Rot. Bonds5

About 4-(1,1-dioxo-4H-1λ6,4-benzothiazin-3-yl)-5-hydroxy-2-(3-methylbutyl)-6-thiophen-2-ylpyridazin-3-one

4-(1,1-dioxo-4H-1λ6,4-benzothiazin-3-yl)-5-hydroxy-2-(3-methylbutyl)-6-thiophen-2-ylpyridazin-3-one (PubChem CID 59706375) has the molecular formula C21H21N3O4S2 and a molecular weight of 443.55 g/mol. Its IUPAC name is 4-(1,1-dioxo-4H-1λ6,4-benzothiazin-3-yl)-5-hydroxy-2-(3-methylbutyl)-6-thiophen-2-ylpyridazin-3-one.

Molecular Properties

Compound Name4-(1,1-dioxo-4H-1λ6,4-benzothiazin-3-yl)-5-hydroxy-2-(3-methylbutyl)-6-thiophen-2-ylpyridazin-3-one
PubChem CID59706375
Molecular FormulaC21H21N3O4S2
Molecular Weight443.55 g/mol
Exact Mass443.10
IUPAC Name4-(1,1-dioxo-4H-1λ6,4-benzothiazin-3-yl)-5-hydroxy-2-(3-methylbutyl)-6-thiophen-2-ylpyridazin-3-one
SMILESCC(C)CCn1nc(-c2cccs2)c(O)c(C2=CS(=O)(=O)c3ccccc3N2)c1=O
InChIInChI=1S/C21H21N3O4S2/c1-13(2)9-10-24-21(26)18(20(25)19(23-24)16-7-5-11-29-16)15-12-30(27,28)17-8-4-3-6-14(17)22-15/h3-8,11-13,22,25H,9-10H2,1-2H3
InChIKeyLQXPBROBLIFEFR-UHFFFAOYSA-N
XLogP3.92
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-(1,1-dioxo-4H-1λ6,4-benzothiazin-3-yl)-5-hydroxy-2-(3-methylbutyl)-6-thiophen-2-ylpyridazin-3-one?
The IUPAC name of 4-(1,1-dioxo-4H-1λ6,4-benzothiazin-3-yl)-5-hydroxy-2-(3-methylbutyl)-6-thiophen-2-ylpyridazin-3-one (CID 59706375) is 4-(1,1-dioxo-4H-1λ6,4-benzothiazin-3-yl)-5-hydroxy-2-(3-methylbutyl)-6-thiophen-2-ylpyridazin-3-one.
What is the SMILES notation for 4-(1,1-dioxo-4H-1λ6,4-benzothiazin-3-yl)-5-hydroxy-2-(3-methylbutyl)-6-thiophen-2-ylpyridazin-3-one?
The canonical SMILES for 4-(1,1-dioxo-4H-1λ6,4-benzothiazin-3-yl)-5-hydroxy-2-(3-methylbutyl)-6-thiophen-2-ylpyridazin-3-one is CC(C)CCn1nc(-c2cccs2)c(O)c(C2=CS(=O)(=O)c3ccccc3N2)c1=O.
What is the InChIKey of 4-(1,1-dioxo-4H-1λ6,4-benzothiazin-3-yl)-5-hydroxy-2-(3-methylbutyl)-6-thiophen-2-ylpyridazin-3-one?
The InChIKey is LQXPBROBLIFEFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4S2/c1-13(2)9-10-24-21(26)18(20(25)19(23-24)16-7-5-11-29-16)15-12-30(27,28)17-8-4-3-6-14(17)22-15/h3-8,11-13,22,25H,9-10H2,1-2H3.
What are the key properties of 4-(1,1-dioxo-4H-1λ6,4-benzothiazin-3-yl)-5-hydroxy-2-(3-methylbutyl)-6-thiophen-2-ylpyridazin-3-one?
4-(1,1-dioxo-4H-1λ6,4-benzothiazin-3-yl)-5-hydroxy-2-(3-methylbutyl)-6-thiophen-2-ylpyridazin-3-one has a molecular weight of 443.55 g/mol, XLogP of 3.92, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1-dioxo-4H-1λ6,4-benzothiazin-3-yl)-5-hydroxy-2-(3-methylbutyl)-6-thiophen-2-ylpyridazin-3-one is sourced from PubChem (CID 59706375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).