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

C27H22FNO5S — CID 90174550

IUPAC2-[(3S)-6-[[(1R)-7-fluoro-4-[(2-methyl-1,3-benzothiazol-6-yl)oxy]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESCc1nc2ccc(Oc3ccc(F)c4c3CC[C@H]4Oc3ccc4c(c3)OC[C@H]4CC(=O)O)cc2s1
InChIInChI=1S/C27H22FNO5S/c1-14-29-21-7-3-17(12-25(21)35-14)33-22-9-6-20(28)27-19(22)5-8-23(27)34-16-2-4-18-15(10-26(30)31)13-32-24(18)11-16/h2-4,6-7,9,11-12,15,23H,5,8,10,13H2,1H3,(H,30,31)/t15-,23-/m1/s1
InChIKeyLSWVNJPKYVJQEZ-IQMFZBJNSA-N
MW491.54 g/mol
LogP6.55
Rot. Bonds6

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

2-[(3S)-6-[[(1R)-7-fluoro-4-[(2-methyl-1,3-benzothiazol-6-yl)oxy]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (PubChem CID 90174550) has the molecular formula C27H22FNO5S and a molecular weight of 491.54 g/mol. Its IUPAC name is 2-[(3S)-6-[[(1R)-7-fluoro-4-[(2-methyl-1,3-benzothiazol-6-yl)oxy]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S)-6-[[(1R)-7-fluoro-4-[(2-methyl-1,3-benzothiazol-6-yl)oxy]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
PubChem CID90174550
Molecular FormulaC27H22FNO5S
Molecular Weight491.54 g/mol
Exact Mass491.12
IUPAC Name2-[(3S)-6-[[(1R)-7-fluoro-4-[(2-methyl-1,3-benzothiazol-6-yl)oxy]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESCc1nc2ccc(Oc3ccc(F)c4c3CC[C@H]4Oc3ccc4c(c3)OC[C@H]4CC(=O)O)cc2s1
InChIInChI=1S/C27H22FNO5S/c1-14-29-21-7-3-17(12-25(21)35-14)33-22-9-6-20(28)27-19(22)5-8-23(27)34-16-2-4-18-15(10-26(30)31)13-32-24(18)11-16/h2-4,6-7,9,11-12,15,23H,5,8,10,13H2,1H3,(H,30,31)/t15-,23-/m1/s1
InChIKeyLSWVNJPKYVJQEZ-IQMFZBJNSA-N
XLogP6.55
TPSA77.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.54
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-6-[[(1R)-7-fluoro-4-[(2-methyl-1,3-benzothiazol-6-yl)oxy]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The IUPAC name of 2-[(3S)-6-[[(1R)-7-fluoro-4-[(2-methyl-1,3-benzothiazol-6-yl)oxy]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (CID 90174550) is 2-[(3S)-6-[[(1R)-7-fluoro-4-[(2-methyl-1,3-benzothiazol-6-yl)oxy]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.
What is the SMILES notation for 2-[(3S)-6-[[(1R)-7-fluoro-4-[(2-methyl-1,3-benzothiazol-6-yl)oxy]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The canonical SMILES for 2-[(3S)-6-[[(1R)-7-fluoro-4-[(2-methyl-1,3-benzothiazol-6-yl)oxy]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is Cc1nc2ccc(Oc3ccc(F)c4c3CC[C@H]4Oc3ccc4c(c3)OC[C@H]4CC(=O)O)cc2s1.
What is the InChIKey of 2-[(3S)-6-[[(1R)-7-fluoro-4-[(2-methyl-1,3-benzothiazol-6-yl)oxy]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The InChIKey is LSWVNJPKYVJQEZ-IQMFZBJNSA-N. The full InChI is InChI=1S/C27H22FNO5S/c1-14-29-21-7-3-17(12-25(21)35-14)33-22-9-6-20(28)27-19(22)5-8-23(27)34-16-2-4-18-15(10-26(30)31)13-32-24(18)11-16/h2-4,6-7,9,11-12,15,23H,5,8,10,13H2,1H3,(H,30,31)/t15-,23-/m1/s1.
What are the key properties of 2-[(3S)-6-[[(1R)-7-fluoro-4-[(2-methyl-1,3-benzothiazol-6-yl)oxy]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
2-[(3S)-6-[[(1R)-7-fluoro-4-[(2-methyl-1,3-benzothiazol-6-yl)oxy]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid has a molecular weight of 491.54 g/mol, XLogP of 6.55, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-6-[[(1R)-7-fluoro-4-[(2-methyl-1,3-benzothiazol-6-yl)oxy]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is sourced from PubChem (CID 90174550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).