methyl 2-[(3S)-6-[[(1R)-4-(1,3-benzothiazol-2-yloxy)-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate

C27H22FNO5S — CID 86720113

IUPACmethyl 2-[(3S)-6-[[(1R)-4-(1,3-benzothiazol-2-yloxy)-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
SMILESCOC(=O)C[C@@H]1COc2cc(O[C@@H]3CCc4c(Oc5nc6ccccc6s5)ccc(F)c43)ccc21
InChIInChI=1S/C27H22FNO5S/c1-31-25(30)12-15-14-32-23-13-16(6-7-17(15)23)33-22-10-8-18-21(11-9-19(28)26(18)22)34-27-29-20-4-2-3-5-24(20)35-27/h2-7,9,11,13,15,22H,8,10,12,14H2,1H3/t15-,22-/m1/s1
InChIKeyYOIVUASJYMJLNP-IVZQSRNASA-N
MW491.54 g/mol
LogP6.33
Rot. Bonds6

About methyl 2-[(3S)-6-[[(1R)-4-(1,3-benzothiazol-2-yloxy)-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate

methyl 2-[(3S)-6-[[(1R)-4-(1,3-benzothiazol-2-yloxy)-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate (PubChem CID 86720113) has the molecular formula C27H22FNO5S and a molecular weight of 491.54 g/mol. Its IUPAC name is methyl 2-[(3S)-6-[[(1R)-4-(1,3-benzothiazol-2-yloxy)-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3S)-6-[[(1R)-4-(1,3-benzothiazol-2-yloxy)-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
PubChem CID86720113
Molecular FormulaC27H22FNO5S
Molecular Weight491.54 g/mol
Exact Mass491.12
IUPAC Namemethyl 2-[(3S)-6-[[(1R)-4-(1,3-benzothiazol-2-yloxy)-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
SMILESCOC(=O)C[C@@H]1COc2cc(O[C@@H]3CCc4c(Oc5nc6ccccc6s5)ccc(F)c43)ccc21
InChIInChI=1S/C27H22FNO5S/c1-31-25(30)12-15-14-32-23-13-16(6-7-17(15)23)33-22-10-8-18-21(11-9-19(28)26(18)22)34-27-29-20-4-2-3-5-24(20)35-27/h2-7,9,11,13,15,22H,8,10,12,14H2,1H3/t15-,22-/m1/s1
InChIKeyYOIVUASJYMJLNP-IVZQSRNASA-N
XLogP6.33
TPSA66.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.54
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 2-[(3S)-6-[[(1R)-4-(1,3-benzothiazol-2-yloxy)-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S)-6-[[(1R)-4-(1,3-benzothiazol-2-yloxy)-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?
The IUPAC name of methyl 2-[(3S)-6-[[(1R)-4-(1,3-benzothiazol-2-yloxy)-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate (CID 86720113) is methyl 2-[(3S)-6-[[(1R)-4-(1,3-benzothiazol-2-yloxy)-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate.
What is the SMILES notation for methyl 2-[(3S)-6-[[(1R)-4-(1,3-benzothiazol-2-yloxy)-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?
The canonical SMILES for methyl 2-[(3S)-6-[[(1R)-4-(1,3-benzothiazol-2-yloxy)-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate is COC(=O)C[C@@H]1COc2cc(O[C@@H]3CCc4c(Oc5nc6ccccc6s5)ccc(F)c43)ccc21.
What is the InChIKey of methyl 2-[(3S)-6-[[(1R)-4-(1,3-benzothiazol-2-yloxy)-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?
The InChIKey is YOIVUASJYMJLNP-IVZQSRNASA-N. The full InChI is InChI=1S/C27H22FNO5S/c1-31-25(30)12-15-14-32-23-13-16(6-7-17(15)23)33-22-10-8-18-21(11-9-19(28)26(18)22)34-27-29-20-4-2-3-5-24(20)35-27/h2-7,9,11,13,15,22H,8,10,12,14H2,1H3/t15-,22-/m1/s1.
What are the key properties of methyl 2-[(3S)-6-[[(1R)-4-(1,3-benzothiazol-2-yloxy)-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?
methyl 2-[(3S)-6-[[(1R)-4-(1,3-benzothiazol-2-yloxy)-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate has a molecular weight of 491.54 g/mol, XLogP of 6.33, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3S)-6-[[(1R)-4-(1,3-benzothiazol-2-yloxy)-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate is sourced from PubChem (CID 86720113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).