N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide

About N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide

N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 43978704) has the molecular formula C20H14N2O5S and a molecular weight of 394.41 g/mol. Its IUPAC name is N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name	N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID	43978704
Molecular Formula	C20H14N2O5S
Molecular Weight	394.41 g/mol
Exact Mass	394.06
IUPAC Name	N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILES	C#CCn1/c(=N/C(=O)C2COc3ccccc3O2)sc2cc3c(cc21)OCO3
InChI	InChI=1S/C20H14N2O5S/c1-2-7-22-12-8-15-16(26-11-25-15)9-18(12)28-20(22)21-19(23)17-10-24-13-5-3-4-6-14(13)27-17/h1,3-6,8-9,17H,7,10-11H2/b21-20-
InChIKey	QDSXZVAOSFIJJP-MRCUWXFGSA-N
XLogP	2.33
TPSA	71.28 Å²
H-Bond Donors
H-Bond Acceptors	7
Rotatable Bonds	2
Heavy Atoms	28
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	394.41
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The IUPAC name of N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 43978704) is N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

What is the SMILES notation for N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The canonical SMILES for N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is C#CCn1/c(=N/C(=O)C2COc3ccccc3O2)sc2cc3c(cc21)OCO3.

What is the InChIKey of N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The InChIKey is QDSXZVAOSFIJJP-MRCUWXFGSA-N. The full InChI is InChI=1S/C20H14N2O5S/c1-2-7-22-12-8-15-16(26-11-25-15)9-18(12)28-20(22)21-19(23)17-10-24-13-5-3-4-6-14(13)27-17/h1,3-6,8-9,17H,7,10-11H2/b21-20-.

What are the key properties of N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 394.41 g/mol, XLogP of 2.33, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 43978704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).