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

C26H22FNO6S — CID 67592270

IUPAC5-[[(3R,4R)-6-[(5-fluoro-1,3-benzothiazol-2-yl)methoxy]-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]methyl]-2-methoxybenzoic acid
SMILESCOc1ccc(C[C@@H]2COc3ccc(OCc4nc5cc(F)ccc5s4)cc3[C@@H]2O)cc1C(=O)O
InChIInChI=1S/C26H22FNO6S/c1-32-21-5-2-14(9-19(21)26(30)31)8-15-12-34-22-6-4-17(11-18(22)25(15)29)33-13-24-28-20-10-16(27)3-7-23(20)35-24/h2-7,9-11,15,25,29H,8,12-13H2,1H3,(H,30,31)/t15-,25-/m1/s1
InChIKeyGZGVPZCHPXSBBE-SGANQWHYSA-N
MW495.53 g/mol
LogP5.01
Rot. Bonds7

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

5-[[(3R,4R)-6-[(5-fluoro-1,3-benzothiazol-2-yl)methoxy]-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]methyl]-2-methoxybenzoic acid (PubChem CID 67592270) has the molecular formula C26H22FNO6S and a molecular weight of 495.53 g/mol. Its IUPAC name is 5-[[(3R,4R)-6-[(5-fluoro-1,3-benzothiazol-2-yl)methoxy]-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]methyl]-2-methoxybenzoic acid.

Molecular Properties

Compound Name5-[[(3R,4R)-6-[(5-fluoro-1,3-benzothiazol-2-yl)methoxy]-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]methyl]-2-methoxybenzoic acid
PubChem CID67592270
Molecular FormulaC26H22FNO6S
Molecular Weight495.53 g/mol
Exact Mass495.12
IUPAC Name5-[[(3R,4R)-6-[(5-fluoro-1,3-benzothiazol-2-yl)methoxy]-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]methyl]-2-methoxybenzoic acid
SMILESCOc1ccc(C[C@@H]2COc3ccc(OCc4nc5cc(F)ccc5s4)cc3[C@@H]2O)cc1C(=O)O
InChIInChI=1S/C26H22FNO6S/c1-32-21-5-2-14(9-19(21)26(30)31)8-15-12-34-22-6-4-17(11-18(22)25(15)29)33-13-24-28-20-10-16(27)3-7-23(20)35-24/h2-7,9-11,15,25,29H,8,12-13H2,1H3,(H,30,31)/t15-,25-/m1/s1
InChIKeyGZGVPZCHPXSBBE-SGANQWHYSA-N
XLogP5.01
TPSA98.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.53
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-[[(3R,4R)-6-[(5-fluoro-1,3-benzothiazol-2-yl)methoxy]-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]methyl]-2-methoxybenzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[(3R,4R)-6-[(5-fluoro-1,3-benzothiazol-2-yl)methoxy]-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]methyl]-2-methoxybenzoic acid?
The IUPAC name of 5-[[(3R,4R)-6-[(5-fluoro-1,3-benzothiazol-2-yl)methoxy]-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]methyl]-2-methoxybenzoic acid (CID 67592270) is 5-[[(3R,4R)-6-[(5-fluoro-1,3-benzothiazol-2-yl)methoxy]-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]methyl]-2-methoxybenzoic acid.
What is the SMILES notation for 5-[[(3R,4R)-6-[(5-fluoro-1,3-benzothiazol-2-yl)methoxy]-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]methyl]-2-methoxybenzoic acid?
The canonical SMILES for 5-[[(3R,4R)-6-[(5-fluoro-1,3-benzothiazol-2-yl)methoxy]-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]methyl]-2-methoxybenzoic acid is COc1ccc(C[C@@H]2COc3ccc(OCc4nc5cc(F)ccc5s4)cc3[C@@H]2O)cc1C(=O)O.
What is the InChIKey of 5-[[(3R,4R)-6-[(5-fluoro-1,3-benzothiazol-2-yl)methoxy]-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]methyl]-2-methoxybenzoic acid?
The InChIKey is GZGVPZCHPXSBBE-SGANQWHYSA-N. The full InChI is InChI=1S/C26H22FNO6S/c1-32-21-5-2-14(9-19(21)26(30)31)8-15-12-34-22-6-4-17(11-18(22)25(15)29)33-13-24-28-20-10-16(27)3-7-23(20)35-24/h2-7,9-11,15,25,29H,8,12-13H2,1H3,(H,30,31)/t15-,25-/m1/s1.
What are the key properties of 5-[[(3R,4R)-6-[(5-fluoro-1,3-benzothiazol-2-yl)methoxy]-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]methyl]-2-methoxybenzoic acid?
5-[[(3R,4R)-6-[(5-fluoro-1,3-benzothiazol-2-yl)methoxy]-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]methyl]-2-methoxybenzoic acid has a molecular weight of 495.53 g/mol, XLogP of 5.01, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3R,4R)-6-[(5-fluoro-1,3-benzothiazol-2-yl)methoxy]-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]methyl]-2-methoxybenzoic acid is sourced from PubChem (CID 67592270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).