7-[2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N-[2-(2-iodoethynylperoxy)ethyl]-N-methyl-2,1,3-benzoxadiazol-4-amine

C22H20IN4O3S+ — CID 90696974

IUPAC7-[2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N-[2-(2-iodoethynylperoxy)ethyl]-N-methyl-2,1,3-benzoxadiazol-4-amine
SMILESCC[n+]1c(C=Cc2ccc(N(C)CCOOC#CI)c3nonc23)sc2ccccc21
InChIInChI=1S/C22H20IN4O3S/c1-3-27-17-6-4-5-7-19(17)31-20(27)11-9-16-8-10-18(22-21(16)24-30-25-22)26(2)13-15-29-28-14-12-23/h4-11H,3,13,15H2,1-2H3/q+1
InChIKeyDZOWOTONWQLLAA-UHFFFAOYSA-N
MW547.40 g/mol
LogP4.65
Rot. Bonds8

About 7-[2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N-[2-(2-iodoethynylperoxy)ethyl]-N-methyl-2,1,3-benzoxadiazol-4-amine

7-[2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N-[2-(2-iodoethynylperoxy)ethyl]-N-methyl-2,1,3-benzoxadiazol-4-amine (PubChem CID 90696974) has the molecular formula C22H20IN4O3S+ and a molecular weight of 547.40 g/mol. Its IUPAC name is 7-[2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N-[2-(2-iodoethynylperoxy)ethyl]-N-methyl-2,1,3-benzoxadiazol-4-amine.

Molecular Properties

Compound Name7-[2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N-[2-(2-iodoethynylperoxy)ethyl]-N-methyl-2,1,3-benzoxadiazol-4-amine
PubChem CID90696974
Molecular FormulaC22H20IN4O3S+
Molecular Weight547.40 g/mol
Exact Mass547.03
IUPAC Name7-[2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N-[2-(2-iodoethynylperoxy)ethyl]-N-methyl-2,1,3-benzoxadiazol-4-amine
SMILESCC[n+]1c(C=Cc2ccc(N(C)CCOOC#CI)c3nonc23)sc2ccccc21
InChIInChI=1S/C22H20IN4O3S/c1-3-27-17-6-4-5-7-19(17)31-20(27)11-9-16-8-10-18(22-21(16)24-30-25-22)26(2)13-15-29-28-14-12-23/h4-11H,3,13,15H2,1-2H3/q+1
InChIKeyDZOWOTONWQLLAA-UHFFFAOYSA-N
XLogP4.65
TPSA64.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.40
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 7-[2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N-[2-(2-iodoethynylperoxy)ethyl]-N-methyl-2,1,3-benzoxadiazol-4-amine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-[2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N-[2-(2-iodoethynylperoxy)ethyl]-N-methyl-2,1,3-benzoxadiazol-4-amine?
The IUPAC name of 7-[2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N-[2-(2-iodoethynylperoxy)ethyl]-N-methyl-2,1,3-benzoxadiazol-4-amine (CID 90696974) is 7-[2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N-[2-(2-iodoethynylperoxy)ethyl]-N-methyl-2,1,3-benzoxadiazol-4-amine.
What is the SMILES notation for 7-[2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N-[2-(2-iodoethynylperoxy)ethyl]-N-methyl-2,1,3-benzoxadiazol-4-amine?
The canonical SMILES for 7-[2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N-[2-(2-iodoethynylperoxy)ethyl]-N-methyl-2,1,3-benzoxadiazol-4-amine is CC[n+]1c(C=Cc2ccc(N(C)CCOOC#CI)c3nonc23)sc2ccccc21.
What is the InChIKey of 7-[2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N-[2-(2-iodoethynylperoxy)ethyl]-N-methyl-2,1,3-benzoxadiazol-4-amine?
The InChIKey is DZOWOTONWQLLAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20IN4O3S/c1-3-27-17-6-4-5-7-19(17)31-20(27)11-9-16-8-10-18(22-21(16)24-30-25-22)26(2)13-15-29-28-14-12-23/h4-11H,3,13,15H2,1-2H3/q+1.
What are the key properties of 7-[2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N-[2-(2-iodoethynylperoxy)ethyl]-N-methyl-2,1,3-benzoxadiazol-4-amine?
7-[2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N-[2-(2-iodoethynylperoxy)ethyl]-N-methyl-2,1,3-benzoxadiazol-4-amine has a molecular weight of 547.40 g/mol, XLogP of 4.65, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N-[2-(2-iodoethynylperoxy)ethyl]-N-methyl-2,1,3-benzoxadiazol-4-amine is sourced from PubChem (CID 90696974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).