3-(5-methyl-1,3-thiazol-2-yl)-5-[(3S)-oxolan-3-yl]oxybenzonitrile

C15H14N2O2S — CID 163203444

IUPAC3-(5-methyl-1,3-thiazol-2-yl)-5-[(3S)-oxolan-3-yl]oxybenzonitrile
SMILESCc1cnc(-c2cc(C#N)cc(O[C@H]3CCOC3)c2)s1
InChIInChI=1S/C15H14N2O2S/c1-10-8-17-15(20-10)12-4-11(7-16)5-14(6-12)19-13-2-3-18-9-13/h4-6,8,13H,2-3,9H2,1H3/t13-/m0/s1
InChIKeyDPLUVZSKWHLDAH-ZDUSSCGKSA-N
MW286.36 g/mol
LogP3.16
Rot. Bonds3

About 3-(5-methyl-1,3-thiazol-2-yl)-5-[(3S)-oxolan-3-yl]oxybenzonitrile

3-(5-methyl-1,3-thiazol-2-yl)-5-[(3S)-oxolan-3-yl]oxybenzonitrile (PubChem CID 163203444) has the molecular formula C15H14N2O2S and a molecular weight of 286.36 g/mol. Its IUPAC name is 3-(5-methyl-1,3-thiazol-2-yl)-5-[(3S)-oxolan-3-yl]oxybenzonitrile.

Molecular Properties

Compound Name3-(5-methyl-1,3-thiazol-2-yl)-5-[(3S)-oxolan-3-yl]oxybenzonitrile
PubChem CID163203444
Molecular FormulaC15H14N2O2S
Molecular Weight286.36 g/mol
Exact Mass286.08
IUPAC Name3-(5-methyl-1,3-thiazol-2-yl)-5-[(3S)-oxolan-3-yl]oxybenzonitrile
SMILESCc1cnc(-c2cc(C#N)cc(O[C@H]3CCOC3)c2)s1
InChIInChI=1S/C15H14N2O2S/c1-10-8-17-15(20-10)12-4-11(7-16)5-14(6-12)19-13-2-3-18-9-13/h4-6,8,13H,2-3,9H2,1H3/t13-/m0/s1
InChIKeyDPLUVZSKWHLDAH-ZDUSSCGKSA-N
XLogP3.16
TPSA55.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.36
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(5-methyl-1,3-thiazol-2-yl)-5-[(3S)-oxolan-3-yl]oxybenzonitrile?
The IUPAC name of 3-(5-methyl-1,3-thiazol-2-yl)-5-[(3S)-oxolan-3-yl]oxybenzonitrile (CID 163203444) is 3-(5-methyl-1,3-thiazol-2-yl)-5-[(3S)-oxolan-3-yl]oxybenzonitrile.
What is the SMILES notation for 3-(5-methyl-1,3-thiazol-2-yl)-5-[(3S)-oxolan-3-yl]oxybenzonitrile?
The canonical SMILES for 3-(5-methyl-1,3-thiazol-2-yl)-5-[(3S)-oxolan-3-yl]oxybenzonitrile is Cc1cnc(-c2cc(C#N)cc(O[C@H]3CCOC3)c2)s1.
What is the InChIKey of 3-(5-methyl-1,3-thiazol-2-yl)-5-[(3S)-oxolan-3-yl]oxybenzonitrile?
The InChIKey is DPLUVZSKWHLDAH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H14N2O2S/c1-10-8-17-15(20-10)12-4-11(7-16)5-14(6-12)19-13-2-3-18-9-13/h4-6,8,13H,2-3,9H2,1H3/t13-/m0/s1.
What are the key properties of 3-(5-methyl-1,3-thiazol-2-yl)-5-[(3S)-oxolan-3-yl]oxybenzonitrile?
3-(5-methyl-1,3-thiazol-2-yl)-5-[(3S)-oxolan-3-yl]oxybenzonitrile has a molecular weight of 286.36 g/mol, XLogP of 3.16, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methyl-1,3-thiazol-2-yl)-5-[(3S)-oxolan-3-yl]oxybenzonitrile is sourced from PubChem (CID 163203444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).