2-[4-(4-hydroxyphenyl)-2-morpholin-4-yl-1,3-thiazol-5-yl]ethene-1,1,2-tricarbonitrile

C18H13N5O2S — CID 15425581

IUPAC2-[4-(4-hydroxyphenyl)-2-morpholin-4-yl-1,3-thiazol-5-yl]ethene-1,1,2-tricarbonitrile
SMILESN#CC(C#N)=C(C#N)c1sc(N2CCOCC2)nc1-c1ccc(O)cc1
InChIInChI=1S/C18H13N5O2S/c19-9-13(10-20)15(11-21)17-16(12-1-3-14(24)4-2-12)22-18(26-17)23-5-7-25-8-6-23/h1-4,24H,5-8H2
InChIKeyOVWNZXUFVPJIJW-UHFFFAOYSA-N
MW363.40 g/mol
LogP2.68
Rot. Bonds3

About 2-[4-(4-hydroxyphenyl)-2-morpholin-4-yl-1,3-thiazol-5-yl]ethene-1,1,2-tricarbonitrile

2-[4-(4-hydroxyphenyl)-2-morpholin-4-yl-1,3-thiazol-5-yl]ethene-1,1,2-tricarbonitrile (PubChem CID 15425581) has the molecular formula C18H13N5O2S and a molecular weight of 363.40 g/mol. Its IUPAC name is 2-[4-(4-hydroxyphenyl)-2-morpholin-4-yl-1,3-thiazol-5-yl]ethene-1,1,2-tricarbonitrile.

Molecular Properties

Compound Name2-[4-(4-hydroxyphenyl)-2-morpholin-4-yl-1,3-thiazol-5-yl]ethene-1,1,2-tricarbonitrile
PubChem CID15425581
Molecular FormulaC18H13N5O2S
Molecular Weight363.40 g/mol
Exact Mass363.08
IUPAC Name2-[4-(4-hydroxyphenyl)-2-morpholin-4-yl-1,3-thiazol-5-yl]ethene-1,1,2-tricarbonitrile
SMILESN#CC(C#N)=C(C#N)c1sc(N2CCOCC2)nc1-c1ccc(O)cc1
InChIInChI=1S/C18H13N5O2S/c19-9-13(10-20)15(11-21)17-16(12-1-3-14(24)4-2-12)22-18(26-17)23-5-7-25-8-6-23/h1-4,24H,5-8H2
InChIKeyOVWNZXUFVPJIJW-UHFFFAOYSA-N
XLogP2.68
TPSA116.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.40
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-hydroxyphenyl)-2-morpholin-4-yl-1,3-thiazol-5-yl]ethene-1,1,2-tricarbonitrile?
The IUPAC name of 2-[4-(4-hydroxyphenyl)-2-morpholin-4-yl-1,3-thiazol-5-yl]ethene-1,1,2-tricarbonitrile (CID 15425581) is 2-[4-(4-hydroxyphenyl)-2-morpholin-4-yl-1,3-thiazol-5-yl]ethene-1,1,2-tricarbonitrile.
What is the SMILES notation for 2-[4-(4-hydroxyphenyl)-2-morpholin-4-yl-1,3-thiazol-5-yl]ethene-1,1,2-tricarbonitrile?
The canonical SMILES for 2-[4-(4-hydroxyphenyl)-2-morpholin-4-yl-1,3-thiazol-5-yl]ethene-1,1,2-tricarbonitrile is N#CC(C#N)=C(C#N)c1sc(N2CCOCC2)nc1-c1ccc(O)cc1.
What is the InChIKey of 2-[4-(4-hydroxyphenyl)-2-morpholin-4-yl-1,3-thiazol-5-yl]ethene-1,1,2-tricarbonitrile?
The InChIKey is OVWNZXUFVPJIJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N5O2S/c19-9-13(10-20)15(11-21)17-16(12-1-3-14(24)4-2-12)22-18(26-17)23-5-7-25-8-6-23/h1-4,24H,5-8H2.
What are the key properties of 2-[4-(4-hydroxyphenyl)-2-morpholin-4-yl-1,3-thiazol-5-yl]ethene-1,1,2-tricarbonitrile?
2-[4-(4-hydroxyphenyl)-2-morpholin-4-yl-1,3-thiazol-5-yl]ethene-1,1,2-tricarbonitrile has a molecular weight of 363.40 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-hydroxyphenyl)-2-morpholin-4-yl-1,3-thiazol-5-yl]ethene-1,1,2-tricarbonitrile is sourced from PubChem (CID 15425581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).