(Z)-3-(1,3-benzodioxol-5-yl)-N-(3-ethyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)prop-2-enamide

C21H18N2O5S — CID 43978904

About (Z)-3-(1,3-benzodioxol-5-yl)-N-(3-ethyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)prop-2-enamide

(Z)-3-(1,3-benzodioxol-5-yl)-N-(3-ethyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)prop-2-enamide (PubChem CID 43978904) has the molecular formula C21H18N2O5S and a molecular weight of 410.45 g/mol. Its IUPAC name is (Z)-3-(1,3-benzodioxol-5-yl)-N-(3-ethyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-3-(1,3-benzodioxol-5-yl)-N-(3-ethyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)prop-2-enamide
• PubChem CID: 43978904
• Molecular Formula: C21H18N2O5S
• Molecular Weight: 410.45 g/mol
• Exact Mass: 410.09
• IUPAC Name: (Z)-3-(1,3-benzodioxol-5-yl)-N-(3-ethyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)prop-2-enamide
• SMILES: CCn1/c(=N/C(=O)/C=C\c2ccc3c(c2)OCO3)sc2cc3c(cc21)OCCO3
• InChI: InChI=1S/C21H18N2O5S/c1-2-23-14-10-17-18(26-8-7-25-17)11-19(14)29-21(23)22-20(24)6-4-13-3-5-15-16(9-13)28-12-27-15/h3-6,9-11H,2,7-8,12H2,1H3/b6-4-,22-21-
• InChIKey: CHHFPJKEVRFBPS-MSVQHLGRSA-N
• XLogP: 3.36
• TPSA: 71.28 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.45
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(1,3-benzodioxol-5-yl)-N-(3-ethyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)prop-2-enamide?

The IUPAC name of (Z)-3-(1,3-benzodioxol-5-yl)-N-(3-ethyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)prop-2-enamide (CID 43978904) is (Z)-3-(1,3-benzodioxol-5-yl)-N-(3-ethyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)prop-2-enamide.

What is the SMILES notation for (Z)-3-(1,3-benzodioxol-5-yl)-N-(3-ethyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)prop-2-enamide?

The canonical SMILES for (Z)-3-(1,3-benzodioxol-5-yl)-N-(3-ethyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)prop-2-enamide is CCn1/c(=N/C(=O)/C=C\c2ccc3c(c2)OCO3)sc2cc3c(cc21)OCCO3.

What is the InChIKey of (Z)-3-(1,3-benzodioxol-5-yl)-N-(3-ethyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)prop-2-enamide?

The InChIKey is CHHFPJKEVRFBPS-MSVQHLGRSA-N. The full InChI is InChI=1S/C21H18N2O5S/c1-2-23-14-10-17-18(26-8-7-25-17)11-19(14)29-21(23)22-20(24)6-4-13-3-5-15-16(9-13)28-12-27-15/h3-6,9-11H,2,7-8,12H2,1H3/b6-4-,22-21-.

What are the key properties of (Z)-3-(1,3-benzodioxol-5-yl)-N-(3-ethyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)prop-2-enamide?

(Z)-3-(1,3-benzodioxol-5-yl)-N-(3-ethyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)prop-2-enamide has a molecular weight of 410.45 g/mol, XLogP of 3.36, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-(1,3-benzodioxol-5-yl)-N-(3-ethyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)prop-2-enamide is sourced from PubChem (CID 43978904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).