1,1-dioxo-1,2-benzothiazol-3-one;1-dodecylisoquinoline

C28H36N2O3S — CID 174810183

IUPAC1,1-dioxo-1,2-benzothiazol-3-one;1-dodecylisoquinoline
SMILESCCCCCCCCCCCCc1nccc2ccccc12.O=C1NS(=O)(=O)c2ccccc21
InChIInChI=1S/C21H31N.C7H5NO3S/c1-2-3-4-5-6-7-8-9-10-11-16-21-20-15-13-12-14-19(20)17-18-22-21;9-7-5-3-1-2-4-6(5)12(10,11)8-7/h12-15,17-18H,2-11,16H2,1H3;1-4H,(H,8,9)
InChIKeyZRAKXPGXWVCEEQ-UHFFFAOYSA-N
MW480.67 g/mol
LogP6.82
Rot. Bonds11

About 1,1-dioxo-1,2-benzothiazol-3-one;1-dodecylisoquinoline

1,1-dioxo-1,2-benzothiazol-3-one;1-dodecylisoquinoline (PubChem CID 174810183) has the molecular formula C28H36N2O3S and a molecular weight of 480.67 g/mol. Its IUPAC name is 1,1-dioxo-1,2-benzothiazol-3-one;1-dodecylisoquinoline.

Molecular Properties

Compound Name1,1-dioxo-1,2-benzothiazol-3-one;1-dodecylisoquinoline
PubChem CID174810183
Molecular FormulaC28H36N2O3S
Molecular Weight480.67 g/mol
Exact Mass480.24
IUPAC Name1,1-dioxo-1,2-benzothiazol-3-one;1-dodecylisoquinoline
SMILESCCCCCCCCCCCCc1nccc2ccccc12.O=C1NS(=O)(=O)c2ccccc21
InChIInChI=1S/C21H31N.C7H5NO3S/c1-2-3-4-5-6-7-8-9-10-11-16-21-20-15-13-12-14-19(20)17-18-22-21;9-7-5-3-1-2-4-6(5)12(10,11)8-7/h12-15,17-18H,2-11,16H2,1H3;1-4H,(H,8,9)
InChIKeyZRAKXPGXWVCEEQ-UHFFFAOYSA-N
XLogP6.82
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.67
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1,1-dioxo-1,2-benzothiazol-3-one;1-dodecylisoquinoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-dodecylisoquinoline;hydroiodide
CID 173144441
azane;1,1-dioxo-1,2-benzothiazol-3-one;hexadecyl(trimethyl)azanium
CID 174816789
1,1-dioxo-1,2-benzothiazol-3-one;1-hexadecylpyridin-1-ium
CID 174858042
1,2-Benzothiazol-3(2H)-one 1,1-dioxide disodium salt
CID 69118459
CID 67677158
CID 67677158
benzyl hypochlorite;bis(1,1-dioxo-1,2-benzothiazol-3-one);nonan-1-ol
CID 67853402
disodium;1,1-dioxo-1,2-benzothiazol-3-one;difluoride
CID 174471763
tris(1,1-dioxo-1,2-benzothiazol-3-one);iron;hydrate
CID 66878202
sodium;1,1-dioxo-1,2-benzothiazol-3-one;hydrate
CID 18324648
pentacosasodium;1,1-dioxo-1,2-benzothiazol-3-one;hydride
CID 173439945
CID 174881995
CID 174881995
methyl 6-isoquinolin-1-ylhexanoate
CID 18979293

Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-1,2-benzothiazol-3-one;1-dodecylisoquinoline?
The IUPAC name of 1,1-dioxo-1,2-benzothiazol-3-one;1-dodecylisoquinoline (CID 174810183) is 1,1-dioxo-1,2-benzothiazol-3-one;1-dodecylisoquinoline.
What is the SMILES notation for 1,1-dioxo-1,2-benzothiazol-3-one;1-dodecylisoquinoline?
The canonical SMILES for 1,1-dioxo-1,2-benzothiazol-3-one;1-dodecylisoquinoline is CCCCCCCCCCCCc1nccc2ccccc12.O=C1NS(=O)(=O)c2ccccc21.
What is the InChIKey of 1,1-dioxo-1,2-benzothiazol-3-one;1-dodecylisoquinoline?
The InChIKey is ZRAKXPGXWVCEEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N.C7H5NO3S/c1-2-3-4-5-6-7-8-9-10-11-16-21-20-15-13-12-14-19(20)17-18-22-21;9-7-5-3-1-2-4-6(5)12(10,11)8-7/h12-15,17-18H,2-11,16H2,1H3;1-4H,(H,8,9).
What are the key properties of 1,1-dioxo-1,2-benzothiazol-3-one;1-dodecylisoquinoline?
1,1-dioxo-1,2-benzothiazol-3-one;1-dodecylisoquinoline has a molecular weight of 480.67 g/mol, XLogP of 6.82, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-1,2-benzothiazol-3-one;1-dodecylisoquinoline is sourced from PubChem (CID 174810183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).