3-[[(3R,4R)-6-[(5-fluoro-1,3-benzothiazol-2-yl)methoxy]-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]methoxy]-N-methylsulfonylbenzamide

C26H23FN2O7S2 — CID 67704719

About 3-[[(3R,4R)-6-[(5-fluoro-1,3-benzothiazol-2-yl)methoxy]-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]methoxy]-N-methylsulfonylbenzamide

3-[[(3R,4R)-6-[(5-fluoro-1,3-benzothiazol-2-yl)methoxy]-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]methoxy]-N-methylsulfonylbenzamide (PubChem CID 67704719) has the molecular formula C26H23FN2O7S2 and a molecular weight of 558.61 g/mol. Its IUPAC name is 3-[[(3R,4R)-6-[(5-fluoro-1,3-benzothiazol-2-yl)methoxy]-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]methoxy]-N-methylsulfonylbenzamide.

Molecular Properties

• Compound Name: 3-[[(3R,4R)-6-[(5-fluoro-1,3-benzothiazol-2-yl)methoxy]-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]methoxy]-N-methylsulfonylbenzamide
• PubChem CID: 67704719
• Molecular Formula: C26H23FN2O7S2
• Molecular Weight: 558.61 g/mol
• Exact Mass: 558.09
• IUPAC Name: 3-[[(3R,4R)-6-[(5-fluoro-1,3-benzothiazol-2-yl)methoxy]-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]methoxy]-N-methylsulfonylbenzamide
• SMILES: CS(=O)(=O)NC(=O)c1cccc(OC[C@@H]2COc3ccc(OCc4nc5cc(F)ccc5s4)cc3[C@@H]2O)c1
• InChI: InChI=1S/C26H23FN2O7S2/c1-38(32,33)29-26(31)15-3-2-4-18(9-15)34-12-16-13-36-22-7-6-19(11-20(22)25(16)30)35-14-24-28-21-10-17(27)5-8-23(21)37-24/h2-11,16,25,30H,12-14H2,1H3,(H,29,31)/t16-,25-/m1/s1
• InChIKey: NBXFFFLRGADYDJ-PUAOIOHZSA-N
• XLogP: 3.82
• TPSA: 124.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.61
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[[(3R,4R)-6-[(5-fluoro-1,3-benzothiazol-2-yl)methoxy]-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]methoxy]-N-methylsulfonylbenzamide?

The IUPAC name of 3-[[(3R,4R)-6-[(5-fluoro-1,3-benzothiazol-2-yl)methoxy]-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]methoxy]-N-methylsulfonylbenzamide (CID 67704719) is 3-[[(3R,4R)-6-[(5-fluoro-1,3-benzothiazol-2-yl)methoxy]-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]methoxy]-N-methylsulfonylbenzamide.

What is the SMILES notation for 3-[[(3R,4R)-6-[(5-fluoro-1,3-benzothiazol-2-yl)methoxy]-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]methoxy]-N-methylsulfonylbenzamide?

The canonical SMILES for 3-[[(3R,4R)-6-[(5-fluoro-1,3-benzothiazol-2-yl)methoxy]-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]methoxy]-N-methylsulfonylbenzamide is CS(=O)(=O)NC(=O)c1cccc(OC[C@@H]2COc3ccc(OCc4nc5cc(F)ccc5s4)cc3[C@@H]2O)c1.

What is the InChIKey of 3-[[(3R,4R)-6-[(5-fluoro-1,3-benzothiazol-2-yl)methoxy]-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]methoxy]-N-methylsulfonylbenzamide?

The InChIKey is NBXFFFLRGADYDJ-PUAOIOHZSA-N. The full InChI is InChI=1S/C26H23FN2O7S2/c1-38(32,33)29-26(31)15-3-2-4-18(9-15)34-12-16-13-36-22-7-6-19(11-20(22)25(16)30)35-14-24-28-21-10-17(27)5-8-23(21)37-24/h2-11,16,25,30H,12-14H2,1H3,(H,29,31)/t16-,25-/m1/s1.

What are the key properties of 3-[[(3R,4R)-6-[(5-fluoro-1,3-benzothiazol-2-yl)methoxy]-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]methoxy]-N-methylsulfonylbenzamide?

3-[[(3R,4R)-6-[(5-fluoro-1,3-benzothiazol-2-yl)methoxy]-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]methoxy]-N-methylsulfonylbenzamide has a molecular weight of 558.61 g/mol, XLogP of 3.82, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(3R,4R)-6-[(5-fluoro-1,3-benzothiazol-2-yl)methoxy]-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]methoxy]-N-methylsulfonylbenzamide is sourced from PubChem (CID 67704719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).