5-[4-[[(1R)-4-(4-ethenylphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,2-thiazol-3-one

C26H21NO2S — CID 90002987

IUPAC5-[4-[[(1R)-4-(4-ethenylphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,2-thiazol-3-one
SMILESC=Cc1ccc(-c2cccc3c2CC[C@H]3Oc2ccc(-c3cc(=O)[nH]s3)cc2)cc1
InChIInChI=1S/C26H21NO2S/c1-2-17-6-8-18(9-7-17)21-4-3-5-23-22(21)14-15-24(23)29-20-12-10-19(11-13-20)25-16-26(28)27-30-25/h2-13,16,24H,1,14-15H2,(H,27,28)/t24-/m1/s1
InChIKeyVHUBLOJYYGRWKL-XMMPIXPASA-N
MW411.53 g/mol
LogP6.48
Rot. Bonds5

About 5-[4-[[(1R)-4-(4-ethenylphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,2-thiazol-3-one

5-[4-[[(1R)-4-(4-ethenylphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,2-thiazol-3-one (PubChem CID 90002987) has the molecular formula C26H21NO2S and a molecular weight of 411.53 g/mol. Its IUPAC name is 5-[4-[[(1R)-4-(4-ethenylphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,2-thiazol-3-one.

Molecular Properties

Compound Name5-[4-[[(1R)-4-(4-ethenylphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,2-thiazol-3-one
PubChem CID90002987
Molecular FormulaC26H21NO2S
Molecular Weight411.53 g/mol
Exact Mass411.13
IUPAC Name5-[4-[[(1R)-4-(4-ethenylphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,2-thiazol-3-one
SMILESC=Cc1ccc(-c2cccc3c2CC[C@H]3Oc2ccc(-c3cc(=O)[nH]s3)cc2)cc1
InChIInChI=1S/C26H21NO2S/c1-2-17-6-8-18(9-7-17)21-4-3-5-23-22(21)14-15-24(23)29-20-12-10-19(11-13-20)25-16-26(28)27-30-25/h2-13,16,24H,1,14-15H2,(H,27,28)/t24-/m1/s1
InChIKeyVHUBLOJYYGRWKL-XMMPIXPASA-N
XLogP6.48
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.53
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[[(1R)-4-(4-ethenylphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,2-thiazol-3-one?
The IUPAC name of 5-[4-[[(1R)-4-(4-ethenylphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,2-thiazol-3-one (CID 90002987) is 5-[4-[[(1R)-4-(4-ethenylphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,2-thiazol-3-one.
What is the SMILES notation for 5-[4-[[(1R)-4-(4-ethenylphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,2-thiazol-3-one?
The canonical SMILES for 5-[4-[[(1R)-4-(4-ethenylphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,2-thiazol-3-one is C=Cc1ccc(-c2cccc3c2CC[C@H]3Oc2ccc(-c3cc(=O)[nH]s3)cc2)cc1.
What is the InChIKey of 5-[4-[[(1R)-4-(4-ethenylphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,2-thiazol-3-one?
The InChIKey is VHUBLOJYYGRWKL-XMMPIXPASA-N. The full InChI is InChI=1S/C26H21NO2S/c1-2-17-6-8-18(9-7-17)21-4-3-5-23-22(21)14-15-24(23)29-20-12-10-19(11-13-20)25-16-26(28)27-30-25/h2-13,16,24H,1,14-15H2,(H,27,28)/t24-/m1/s1.
What are the key properties of 5-[4-[[(1R)-4-(4-ethenylphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,2-thiazol-3-one?
5-[4-[[(1R)-4-(4-ethenylphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,2-thiazol-3-one has a molecular weight of 411.53 g/mol, XLogP of 6.48, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[(1R)-4-(4-ethenylphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,2-thiazol-3-one is sourced from PubChem (CID 90002987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).