4-[hydroxy-(2-propan-2-yloxy-1,3-thiazol-5-yl)methyl]benzonitrile

C14H14N2O2S — CID 67435807

IUPAC4-[hydroxy-(2-propan-2-yloxy-1,3-thiazol-5-yl)methyl]benzonitrile
SMILESCC(C)Oc1ncc(C(O)c2ccc(C#N)cc2)s1
InChIInChI=1S/C14H14N2O2S/c1-9(2)18-14-16-8-12(19-14)13(17)11-5-3-10(7-15)4-6-11/h3-6,8-9,13,17H,1-2H3
InChIKeyPNIATUCASCJFDU-UHFFFAOYSA-N
MW274.35 g/mol
LogP2.88
Rot. Bonds4

About 4-[hydroxy-(2-propan-2-yloxy-1,3-thiazol-5-yl)methyl]benzonitrile

4-[hydroxy-(2-propan-2-yloxy-1,3-thiazol-5-yl)methyl]benzonitrile (PubChem CID 67435807) has the molecular formula C14H14N2O2S and a molecular weight of 274.35 g/mol. Its IUPAC name is 4-[hydroxy-(2-propan-2-yloxy-1,3-thiazol-5-yl)methyl]benzonitrile.

Molecular Properties

Compound Name4-[hydroxy-(2-propan-2-yloxy-1,3-thiazol-5-yl)methyl]benzonitrile
PubChem CID67435807
Molecular FormulaC14H14N2O2S
Molecular Weight274.35 g/mol
Exact Mass274.08
IUPAC Name4-[hydroxy-(2-propan-2-yloxy-1,3-thiazol-5-yl)methyl]benzonitrile
SMILESCC(C)Oc1ncc(C(O)c2ccc(C#N)cc2)s1
InChIInChI=1S/C14H14N2O2S/c1-9(2)18-14-16-8-12(19-14)13(17)11-5-3-10(7-15)4-6-11/h3-6,8-9,13,17H,1-2H3
InChIKeyPNIATUCASCJFDU-UHFFFAOYSA-N
XLogP2.88
TPSA66.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.35
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(S)-hydroxy-(2-propan-2-yloxypyrimidin-5-yl)methyl]benzonitrile
CID 129388238
4-[hydroxy-(2-propan-2-yloxyphenyl)methyl]benzonitrile
CID 115480983
4-[(4-cyanophenyl)-hydroxymethyl]benzonitrile;ethane
CID 143811392
4-[hydroxy(1,3-thiazol-5-yl)methyl]benzonitrile
CID 18949024
6-cyano-N-[1-[(R)-(4-cyanophenyl)-(2-propan-2-yloxy-1,3-thiazol-5-yl)methyl]pyrrolidin-3-yl]pyridine-3-carboxamide
CID 69371725
4-[(R)-hydroxy-(4-hydroxyphenyl)methyl]benzonitrile
CID 125469519
4-(2,4-dihydroxypentan-3-yl)benzonitrile;iron
CID 169008870
4-[(1R,2S)-2-(4-cyanophenyl)-1,2-dihydroxyethyl]benzonitrile
CID 10912374
4-[(4-chloro-1-propan-2-ylpyrazol-5-yl)-hydroxymethyl]benzonitrile
CID 114637563
4-[(2-amino-4-methyl-3-pyridinyl)-hydroxymethyl]benzonitrile
CID 115480865
4-(1-cyano-2-hydroxypropyl)benzonitrile
CID 90078922
(5-bromothiophen-2-yl)-(4-propan-2-yloxyphenyl)methanol
CID 61086892

Frequently Asked Questions

What is the IUPAC name of 4-[hydroxy-(2-propan-2-yloxy-1,3-thiazol-5-yl)methyl]benzonitrile?
The IUPAC name of 4-[hydroxy-(2-propan-2-yloxy-1,3-thiazol-5-yl)methyl]benzonitrile (CID 67435807) is 4-[hydroxy-(2-propan-2-yloxy-1,3-thiazol-5-yl)methyl]benzonitrile.
What is the SMILES notation for 4-[hydroxy-(2-propan-2-yloxy-1,3-thiazol-5-yl)methyl]benzonitrile?
The canonical SMILES for 4-[hydroxy-(2-propan-2-yloxy-1,3-thiazol-5-yl)methyl]benzonitrile is CC(C)Oc1ncc(C(O)c2ccc(C#N)cc2)s1.
What is the InChIKey of 4-[hydroxy-(2-propan-2-yloxy-1,3-thiazol-5-yl)methyl]benzonitrile?
The InChIKey is PNIATUCASCJFDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O2S/c1-9(2)18-14-16-8-12(19-14)13(17)11-5-3-10(7-15)4-6-11/h3-6,8-9,13,17H,1-2H3.
What are the key properties of 4-[hydroxy-(2-propan-2-yloxy-1,3-thiazol-5-yl)methyl]benzonitrile?
4-[hydroxy-(2-propan-2-yloxy-1,3-thiazol-5-yl)methyl]benzonitrile has a molecular weight of 274.35 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[hydroxy-(2-propan-2-yloxy-1,3-thiazol-5-yl)methyl]benzonitrile is sourced from PubChem (CID 67435807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).