3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-6-hexylchromen-2-one

C22H22N2O4S — CID 134911897

IUPAC3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-6-hexylchromen-2-one
SMILESCCCCCCc1ccc2oc(=O)c(C3=NS(=O)(=O)c4ccccc4N3)cc2c1
InChIInChI=1S/C22H22N2O4S/c1-2-3-4-5-8-15-11-12-19-16(13-15)14-17(22(25)28-19)21-23-18-9-6-7-10-20(18)29(26,27)24-21/h6-7,9-14H,2-5,8H2,1H3,(H,23,24)
InChIKeyFZVYWQXLWQORIH-UHFFFAOYSA-N
MW410.50 g/mol
LogP4.48
Rot. Bonds6

About 3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-6-hexylchromen-2-one

3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-6-hexylchromen-2-one (PubChem CID 134911897) has the molecular formula C22H22N2O4S and a molecular weight of 410.50 g/mol. Its IUPAC name is 3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-6-hexylchromen-2-one.

Molecular Properties

Compound Name3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-6-hexylchromen-2-one
PubChem CID134911897
Molecular FormulaC22H22N2O4S
Molecular Weight410.50 g/mol
Exact Mass410.13
IUPAC Name3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-6-hexylchromen-2-one
SMILESCCCCCCc1ccc2oc(=O)c(C3=NS(=O)(=O)c4ccccc4N3)cc2c1
InChIInChI=1S/C22H22N2O4S/c1-2-3-4-5-8-15-11-12-19-16(13-15)14-17(22(25)28-19)21-23-18-9-6-7-10-20(18)29(26,27)24-21/h6-7,9-14H,2-5,8H2,1H3,(H,23,24)
InChIKeyFZVYWQXLWQORIH-UHFFFAOYSA-N
XLogP4.48
TPSA88.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-6-hexylchromen-2-one with MolForge

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Related Compounds

3-(2-methoxy-4-pentylphenyl)chromen-2-one
CID 147832089
5-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1,3-diethylbenzimidazol-2-one
CID 92589778
butyl 4-[5-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)furan-2-yl]benzoate
CID 132590900
7-butyl-3-methylsulfanyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 82213725
3-hexyl-1,4-benzoxazin-2-one
CID 102299494
5-decyl-2-propyl-1,3-benzoxazole
CID 170290487
2-octylanthracene
CID 23131226
ethane;2-hexylnaphthalene
CID 142191207
3-(2-ethyl-4-hexylphenyl)-7-methoxychromen-2-one
CID 166685960
2-dodecylxanthene-9-thione
CID 57217776
7-[3-hydroxy-5-[2-oxo-3-(4-pentylphenyl)chromen-7-yl]pentyl]-3-(4-pentylphenyl)chromen-2-one
CID 153454826
3-(2-ethyl-4-pentylphenyl)-7-sulfanylchromen-2-one
CID 126606369

Frequently Asked Questions

What is the IUPAC name of 3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-6-hexylchromen-2-one?
The IUPAC name of 3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-6-hexylchromen-2-one (CID 134911897) is 3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-6-hexylchromen-2-one.
What is the SMILES notation for 3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-6-hexylchromen-2-one?
The canonical SMILES for 3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-6-hexylchromen-2-one is CCCCCCc1ccc2oc(=O)c(C3=NS(=O)(=O)c4ccccc4N3)cc2c1.
What is the InChIKey of 3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-6-hexylchromen-2-one?
The InChIKey is FZVYWQXLWQORIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4S/c1-2-3-4-5-8-15-11-12-19-16(13-15)14-17(22(25)28-19)21-23-18-9-6-7-10-20(18)29(26,27)24-21/h6-7,9-14H,2-5,8H2,1H3,(H,23,24).
What are the key properties of 3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-6-hexylchromen-2-one?
3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-6-hexylchromen-2-one has a molecular weight of 410.50 g/mol, XLogP of 4.48, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-6-hexylchromen-2-one is sourced from PubChem (CID 134911897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).