(4-nitrophenyl) 3-[[(3S,4S)-6-[(5-fluoro-1,3-benzothiazol-2-yl)methoxy]-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]methyl]benzoate

C31H23FN2O7S — CID 15200219

IUPAC(4-nitrophenyl) 3-[[(3S,4S)-6-[(5-fluoro-1,3-benzothiazol-2-yl)methoxy]-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]methyl]benzoate
SMILESO=C(Oc1ccc([N+](=O)[O-])cc1)c1cccc(C[C@H]2COc3ccc(OCc4nc5cc(F)ccc5s4)cc3[C@H]2O)c1
InChIInChI=1S/C31H23FN2O7S/c32-21-4-11-28-26(14-21)33-29(42-28)17-39-24-9-10-27-25(15-24)30(35)20(16-40-27)13-18-2-1-3-19(12-18)31(36)41-23-7-5-22(6-8-23)34(37)38/h1-12,14-15,20,30,35H,13,16-17H2/t20-,30-/m0/s1
InChIKeyIGZTYXUQZBQGLS-WRGVRERRSA-N
MW586.60 g/mol
LogP6.43
Rot. Bonds8

About (4-nitrophenyl) 3-[[(3S,4S)-6-[(5-fluoro-1,3-benzothiazol-2-yl)methoxy]-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]methyl]benzoate

(4-nitrophenyl) 3-[[(3S,4S)-6-[(5-fluoro-1,3-benzothiazol-2-yl)methoxy]-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]methyl]benzoate (PubChem CID 15200219) has the molecular formula C31H23FN2O7S and a molecular weight of 586.60 g/mol. Its IUPAC name is (4-nitrophenyl) 3-[[(3S,4S)-6-[(5-fluoro-1,3-benzothiazol-2-yl)methoxy]-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]methyl]benzoate.

Molecular Properties

Compound Name(4-nitrophenyl) 3-[[(3S,4S)-6-[(5-fluoro-1,3-benzothiazol-2-yl)methoxy]-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]methyl]benzoate
PubChem CID15200219
Molecular FormulaC31H23FN2O7S
Molecular Weight586.60 g/mol
Exact Mass586.12
IUPAC Name(4-nitrophenyl) 3-[[(3S,4S)-6-[(5-fluoro-1,3-benzothiazol-2-yl)methoxy]-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]methyl]benzoate
SMILESO=C(Oc1ccc([N+](=O)[O-])cc1)c1cccc(C[C@H]2COc3ccc(OCc4nc5cc(F)ccc5s4)cc3[C@H]2O)c1
InChIInChI=1S/C31H23FN2O7S/c32-21-4-11-28-26(14-21)33-29(42-28)17-39-24-9-10-27-25(15-24)30(35)20(16-40-27)13-18-2-1-3-19(12-18)31(36)41-23-7-5-22(6-8-23)34(37)38/h1-12,14-15,20,30,35H,13,16-17H2/t20-,30-/m0/s1
InChIKeyIGZTYXUQZBQGLS-WRGVRERRSA-N
XLogP6.43
TPSA121.02 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.60
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) 3-[[(3S,4S)-6-[(5-fluoro-1,3-benzothiazol-2-yl)methoxy]-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]methyl]benzoate?
The IUPAC name of (4-nitrophenyl) 3-[[(3S,4S)-6-[(5-fluoro-1,3-benzothiazol-2-yl)methoxy]-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]methyl]benzoate (CID 15200219) is (4-nitrophenyl) 3-[[(3S,4S)-6-[(5-fluoro-1,3-benzothiazol-2-yl)methoxy]-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]methyl]benzoate.
What is the SMILES notation for (4-nitrophenyl) 3-[[(3S,4S)-6-[(5-fluoro-1,3-benzothiazol-2-yl)methoxy]-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]methyl]benzoate?
The canonical SMILES for (4-nitrophenyl) 3-[[(3S,4S)-6-[(5-fluoro-1,3-benzothiazol-2-yl)methoxy]-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]methyl]benzoate is O=C(Oc1ccc([N+](=O)[O-])cc1)c1cccc(C[C@H]2COc3ccc(OCc4nc5cc(F)ccc5s4)cc3[C@H]2O)c1.
What is the InChIKey of (4-nitrophenyl) 3-[[(3S,4S)-6-[(5-fluoro-1,3-benzothiazol-2-yl)methoxy]-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]methyl]benzoate?
The InChIKey is IGZTYXUQZBQGLS-WRGVRERRSA-N. The full InChI is InChI=1S/C31H23FN2O7S/c32-21-4-11-28-26(14-21)33-29(42-28)17-39-24-9-10-27-25(15-24)30(35)20(16-40-27)13-18-2-1-3-19(12-18)31(36)41-23-7-5-22(6-8-23)34(37)38/h1-12,14-15,20,30,35H,13,16-17H2/t20-,30-/m0/s1.
What are the key properties of (4-nitrophenyl) 3-[[(3S,4S)-6-[(5-fluoro-1,3-benzothiazol-2-yl)methoxy]-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]methyl]benzoate?
(4-nitrophenyl) 3-[[(3S,4S)-6-[(5-fluoro-1,3-benzothiazol-2-yl)methoxy]-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]methyl]benzoate has a molecular weight of 586.60 g/mol, XLogP of 6.43, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) 3-[[(3S,4S)-6-[(5-fluoro-1,3-benzothiazol-2-yl)methoxy]-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]methyl]benzoate is sourced from PubChem (CID 15200219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).