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

C23H19N3O3S — CID 70922769

IUPAC5-[4-[[(1R)-4-(2-methoxypyrimidin-5-yl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,2-thiazol-3-one
SMILESCOc1ncc(-c2cccc3c2CC[C@H]3Oc2ccc(-c3cc(=O)[nH]s3)cc2)cn1
InChIInChI=1S/C23H19N3O3S/c1-28-23-24-12-15(13-25-23)17-3-2-4-19-18(17)9-10-20(19)29-16-7-5-14(6-8-16)21-11-22(27)26-30-21/h2-8,11-13,20H,9-10H2,1H3,(H,26,27)/t20-/m1/s1
InChIKeyWANATJOBMDHUBA-HXUWFJFHSA-N
MW417.49 g/mol
LogP4.64
Rot. Bonds5

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

5-[4-[[(1R)-4-(2-methoxypyrimidin-5-yl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,2-thiazol-3-one (PubChem CID 70922769) has the molecular formula C23H19N3O3S and a molecular weight of 417.49 g/mol. Its IUPAC name is 5-[4-[[(1R)-4-(2-methoxypyrimidin-5-yl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,2-thiazol-3-one.

Molecular Properties

Compound Name5-[4-[[(1R)-4-(2-methoxypyrimidin-5-yl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,2-thiazol-3-one
PubChem CID70922769
Molecular FormulaC23H19N3O3S
Molecular Weight417.49 g/mol
Exact Mass417.11
IUPAC Name5-[4-[[(1R)-4-(2-methoxypyrimidin-5-yl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,2-thiazol-3-one
SMILESCOc1ncc(-c2cccc3c2CC[C@H]3Oc2ccc(-c3cc(=O)[nH]s3)cc2)cn1
InChIInChI=1S/C23H19N3O3S/c1-28-23-24-12-15(13-25-23)17-3-2-4-19-18(17)9-10-20(19)29-16-7-5-14(6-8-16)21-11-22(27)26-30-21/h2-8,11-13,20H,9-10H2,1H3,(H,26,27)/t20-/m1/s1
InChIKeyWANATJOBMDHUBA-HXUWFJFHSA-N
XLogP4.64
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[[(1R)-4-(2-methoxypyrimidin-5-yl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,2-thiazol-3-one?
The IUPAC name of 5-[4-[[(1R)-4-(2-methoxypyrimidin-5-yl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,2-thiazol-3-one (CID 70922769) is 5-[4-[[(1R)-4-(2-methoxypyrimidin-5-yl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,2-thiazol-3-one.
What is the SMILES notation for 5-[4-[[(1R)-4-(2-methoxypyrimidin-5-yl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,2-thiazol-3-one?
The canonical SMILES for 5-[4-[[(1R)-4-(2-methoxypyrimidin-5-yl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,2-thiazol-3-one is COc1ncc(-c2cccc3c2CC[C@H]3Oc2ccc(-c3cc(=O)[nH]s3)cc2)cn1.
What is the InChIKey of 5-[4-[[(1R)-4-(2-methoxypyrimidin-5-yl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,2-thiazol-3-one?
The InChIKey is WANATJOBMDHUBA-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H19N3O3S/c1-28-23-24-12-15(13-25-23)17-3-2-4-19-18(17)9-10-20(19)29-16-7-5-14(6-8-16)21-11-22(27)26-30-21/h2-8,11-13,20H,9-10H2,1H3,(H,26,27)/t20-/m1/s1.
What are the key properties of 5-[4-[[(1R)-4-(2-methoxypyrimidin-5-yl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,2-thiazol-3-one?
5-[4-[[(1R)-4-(2-methoxypyrimidin-5-yl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,2-thiazol-3-one has a molecular weight of 417.49 g/mol, XLogP of 4.64, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[(1R)-4-(2-methoxypyrimidin-5-yl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,2-thiazol-3-one is sourced from PubChem (CID 70922769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).