N-(4-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C17H13FN2O3S — CID 18560805

About N-(4-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide

N-(4-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 18560805) has the molecular formula C17H13FN2O3S and a molecular weight of 344.37 g/mol. Its IUPAC name is N-(4-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

• Compound Name: N-(4-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
• PubChem CID: 18560805
• Molecular Formula: C17H13FN2O3S
• Molecular Weight: 344.37 g/mol
• Exact Mass: 344.06
• IUPAC Name: N-(4-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
• SMILES: Cn1/c(=N/C(=O)C2COc3ccccc3O2)sc2cccc(F)c21
• InChI: InChI=1S/C17H13FN2O3S/c1-20-15-10(18)5-4-8-14(15)24-17(20)19-16(21)13-9-22-11-6-2-3-7-12(11)23-13/h2-8,13H,9H2,1H3/b19-17-
• InChIKey: MQLWRIVCUPZBSF-ZPHPHTNESA-N
• XLogP: 2.65
• TPSA: 52.82 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	344.37
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(4-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The IUPAC name of N-(4-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 18560805) is N-(4-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

What is the SMILES notation for N-(4-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The canonical SMILES for N-(4-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is Cn1/c(=N/C(=O)C2COc3ccccc3O2)sc2cccc(F)c21.

What is the InChIKey of N-(4-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The InChIKey is MQLWRIVCUPZBSF-ZPHPHTNESA-N. The full InChI is InChI=1S/C17H13FN2O3S/c1-20-15-10(18)5-4-8-14(15)24-17(20)19-16(21)13-9-22-11-6-2-3-7-12(11)23-13/h2-8,13H,9H2,1H3/b19-17-.

What are the key properties of N-(4-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

N-(4-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 344.37 g/mol, XLogP of 2.65, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 18560805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).