3-(7-iodo-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-ylidene)-1-(3-methylbutyl)pyrrolo[1,2-b]pyridazine-2,4-dione

C19H19IN4O4S — CID 68775567

IUPAC3-(7-iodo-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-ylidene)-1-(3-methylbutyl)pyrrolo[1,2-b]pyridazine-2,4-dione
SMILESCC(C)CCn1c(=O)c(=C2Nc3ccc(I)cc3S(=O)(=O)N2)c(=O)c2cccn21
InChIInChI=1S/C19H19IN4O4S/c1-11(2)7-9-24-19(26)16(17(25)14-4-3-8-23(14)24)18-21-13-6-5-12(20)10-15(13)29(27,28)22-18/h3-6,8,10-11,21-22H,7,9H2,1-2H3
InChIKeyJRHGATTXKLBNJM-UHFFFAOYSA-N
MW526.36 g/mol
LogP1.30
Rot. Bonds3

About 3-(7-iodo-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-ylidene)-1-(3-methylbutyl)pyrrolo[1,2-b]pyridazine-2,4-dione

3-(7-iodo-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-ylidene)-1-(3-methylbutyl)pyrrolo[1,2-b]pyridazine-2,4-dione (PubChem CID 68775567) has the molecular formula C19H19IN4O4S and a molecular weight of 526.36 g/mol. Its IUPAC name is 3-(7-iodo-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-ylidene)-1-(3-methylbutyl)pyrrolo[1,2-b]pyridazine-2,4-dione.

Molecular Properties

Compound Name3-(7-iodo-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-ylidene)-1-(3-methylbutyl)pyrrolo[1,2-b]pyridazine-2,4-dione
PubChem CID68775567
Molecular FormulaC19H19IN4O4S
Molecular Weight526.36 g/mol
Exact Mass526.02
IUPAC Name3-(7-iodo-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-ylidene)-1-(3-methylbutyl)pyrrolo[1,2-b]pyridazine-2,4-dione
SMILESCC(C)CCn1c(=O)c(=C2Nc3ccc(I)cc3S(=O)(=O)N2)c(=O)c2cccn21
InChIInChI=1S/C19H19IN4O4S/c1-11(2)7-9-24-19(26)16(17(25)14-4-3-8-23(14)24)18-21-13-6-5-12(20)10-15(13)29(27,28)22-18/h3-6,8,10-11,21-22H,7,9H2,1-2H3
InChIKeyJRHGATTXKLBNJM-UHFFFAOYSA-N
XLogP1.30
TPSA101.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.36
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(7-iodo-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-ylidene)-1-(3-methylbutyl)pyrrolo[1,2-b]pyridazine-2,4-dione?
The IUPAC name of 3-(7-iodo-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-ylidene)-1-(3-methylbutyl)pyrrolo[1,2-b]pyridazine-2,4-dione (CID 68775567) is 3-(7-iodo-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-ylidene)-1-(3-methylbutyl)pyrrolo[1,2-b]pyridazine-2,4-dione.
What is the SMILES notation for 3-(7-iodo-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-ylidene)-1-(3-methylbutyl)pyrrolo[1,2-b]pyridazine-2,4-dione?
The canonical SMILES for 3-(7-iodo-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-ylidene)-1-(3-methylbutyl)pyrrolo[1,2-b]pyridazine-2,4-dione is CC(C)CCn1c(=O)c(=C2Nc3ccc(I)cc3S(=O)(=O)N2)c(=O)c2cccn21.
What is the InChIKey of 3-(7-iodo-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-ylidene)-1-(3-methylbutyl)pyrrolo[1,2-b]pyridazine-2,4-dione?
The InChIKey is JRHGATTXKLBNJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19IN4O4S/c1-11(2)7-9-24-19(26)16(17(25)14-4-3-8-23(14)24)18-21-13-6-5-12(20)10-15(13)29(27,28)22-18/h3-6,8,10-11,21-22H,7,9H2,1-2H3.
What are the key properties of 3-(7-iodo-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-ylidene)-1-(3-methylbutyl)pyrrolo[1,2-b]pyridazine-2,4-dione?
3-(7-iodo-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-ylidene)-1-(3-methylbutyl)pyrrolo[1,2-b]pyridazine-2,4-dione has a molecular weight of 526.36 g/mol, XLogP of 1.30, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-iodo-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-ylidene)-1-(3-methylbutyl)pyrrolo[1,2-b]pyridazine-2,4-dione is sourced from PubChem (CID 68775567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).