N-[2-(diethylamino)ethyl]-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-2-iodobenzamide

About N-[2-(diethylamino)ethyl]-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-2-iodobenzamide

N-[2-(diethylamino)ethyl]-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-2-iodobenzamide (PubChem CID 43959960) has the molecular formula C22H24IN3O3S and a molecular weight of 537.42 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-2-iodobenzamide.

Molecular Properties

Compound Name	N-[2-(diethylamino)ethyl]-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-2-iodobenzamide
PubChem CID	43959960
Molecular Formula	C22H24IN3O3S
Molecular Weight	537.42 g/mol
Exact Mass	537.06
IUPAC Name	N-[2-(diethylamino)ethyl]-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-2-iodobenzamide
SMILES	CCN(CC)CCN(C(=O)c1ccccc1I)c1nc2cc3c(cc2s1)OCCO3
InChI	InChI=1S/C22H24IN3O3S/c1-3-25(4-2)9-10-26(21(27)15-7-5-6-8-16(15)23)22-24-17-13-18-19(14-20(17)30-22)29-12-11-28-18/h5-8,13-14H,3-4,9-12H2,1-2H3
InChIKey	XNKQEPBLKCZAQH-UHFFFAOYSA-N
XLogP	4.66
TPSA	54.90 Å²
H-Bond Donors
H-Bond Acceptors	6
Rotatable Bonds	7
Heavy Atoms	30
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.42
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-2-iodobenzamide?

The IUPAC name of N-[2-(diethylamino)ethyl]-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-2-iodobenzamide (CID 43959960) is N-[2-(diethylamino)ethyl]-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-2-iodobenzamide.

What is the SMILES notation for N-[2-(diethylamino)ethyl]-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-2-iodobenzamide?

The canonical SMILES for N-[2-(diethylamino)ethyl]-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-2-iodobenzamide is CCN(CC)CCN(C(=O)c1ccccc1I)c1nc2cc3c(cc2s1)OCCO3.

What is the InChIKey of N-[2-(diethylamino)ethyl]-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-2-iodobenzamide?

The InChIKey is XNKQEPBLKCZAQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24IN3O3S/c1-3-25(4-2)9-10-26(21(27)15-7-5-6-8-16(15)23)22-24-17-13-18-19(14-20(17)30-22)29-12-11-28-18/h5-8,13-14H,3-4,9-12H2,1-2H3.

What are the key properties of N-[2-(diethylamino)ethyl]-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-2-iodobenzamide?

N-[2-(diethylamino)ethyl]-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-2-iodobenzamide has a molecular weight of 537.42 g/mol, XLogP of 4.66, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(diethylamino)ethyl]-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-2-iodobenzamide is sourced from PubChem (CID 43959960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).