3-[(2R,3R,4R)-2-(dimethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]-6-fluoro-1,3-benzoxazole-2-thione

C20H19FN2O7S — CID 11374344

About 3-[(2R,3R,4R)-2-(dimethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]-6-fluoro-1,3-benzoxazole-2-thione

3-[(2R,3R,4R)-2-(dimethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]-6-fluoro-1,3-benzoxazole-2-thione (PubChem CID 11374344) has the molecular formula C20H19FN2O7S and a molecular weight of 450.44 g/mol. Its IUPAC name is 3-[(2R,3R,4R)-2-(dimethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]-6-fluoro-1,3-benzoxazole-2-thione.

Molecular Properties

• Compound Name: 3-[(2R,3R,4R)-2-(dimethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]-6-fluoro-1,3-benzoxazole-2-thione
• PubChem CID: 11374344
• Molecular Formula: C20H19FN2O7S
• Molecular Weight: 450.44 g/mol
• Exact Mass: 450.09
• IUPAC Name: 3-[(2R,3R,4R)-2-(dimethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]-6-fluoro-1,3-benzoxazole-2-thione
• SMILES: COC(OC)[C@]1(C)Oc2ccc([N+](=O)[O-])cc2[C@@H](n2c(=S)oc3cc(F)ccc32)[C@H]1O
• InChI: InChI=1S/C20H19FN2O7S/c1-20(18(27-2)28-3)17(24)16(12-9-11(23(25)26)5-7-14(12)30-20)22-13-6-4-10(21)8-15(13)29-19(22)31/h4-9,16-18,24H,1-3H3/t16-,17-,20-/m1/s1
• InChIKey: FVMAVNFCBAIALN-MBOZVWFJSA-N
• XLogP: 3.73
• TPSA: 109.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.44
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(2R,3R,4R)-2-(dimethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]-6-fluoro-1,3-benzoxazole-2-thione?

The IUPAC name of 3-[(2R,3R,4R)-2-(dimethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]-6-fluoro-1,3-benzoxazole-2-thione (CID 11374344) is 3-[(2R,3R,4R)-2-(dimethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]-6-fluoro-1,3-benzoxazole-2-thione.

What is the SMILES notation for 3-[(2R,3R,4R)-2-(dimethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]-6-fluoro-1,3-benzoxazole-2-thione?

The canonical SMILES for 3-[(2R,3R,4R)-2-(dimethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]-6-fluoro-1,3-benzoxazole-2-thione is COC(OC)[C@]1(C)Oc2ccc([N+](=O)[O-])cc2[C@@H](n2c(=S)oc3cc(F)ccc32)[C@H]1O.

What is the InChIKey of 3-[(2R,3R,4R)-2-(dimethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]-6-fluoro-1,3-benzoxazole-2-thione?

The InChIKey is FVMAVNFCBAIALN-MBOZVWFJSA-N. The full InChI is InChI=1S/C20H19FN2O7S/c1-20(18(27-2)28-3)17(24)16(12-9-11(23(25)26)5-7-14(12)30-20)22-13-6-4-10(21)8-15(13)29-19(22)31/h4-9,16-18,24H,1-3H3/t16-,17-,20-/m1/s1.

What are the key properties of 3-[(2R,3R,4R)-2-(dimethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]-6-fluoro-1,3-benzoxazole-2-thione?

3-[(2R,3R,4R)-2-(dimethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]-6-fluoro-1,3-benzoxazole-2-thione has a molecular weight of 450.44 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2R,3R,4R)-2-(dimethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]-6-fluoro-1,3-benzoxazole-2-thione is sourced from PubChem (CID 11374344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).