(2Z)-2-[4-(4-fluorophenyl)-3-methyl-1,3-thiazol-2-ylidene]-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)acetonitrile

C24H21FN6OS — CID 2320521

IUPAC(2Z)-2-[4-(4-fluorophenyl)-3-methyl-1,3-thiazol-2-ylidene]-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)acetonitrile
SMILESCN1C(c2ccc(F)cc2)=CS/C1=C(/C#N)c1nnc(N2CCOCC2)n1-c1ccccc1
InChIInChI=1S/C24H21FN6OS/c1-29-21(17-7-9-18(25)10-8-17)16-33-23(29)20(15-26)22-27-28-24(30-11-13-32-14-12-30)31(22)19-5-3-2-4-6-19/h2-10,16H,11-14H2,1H3/b23-20-
InChIKeyLMPJHCKNAFPGOT-ATJXCDBQSA-N
MW460.54 g/mol
LogP4.11
Rot. Bonds4

About (2Z)-2-[4-(4-fluorophenyl)-3-methyl-1,3-thiazol-2-ylidene]-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)acetonitrile

(2Z)-2-[4-(4-fluorophenyl)-3-methyl-1,3-thiazol-2-ylidene]-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)acetonitrile (PubChem CID 2320521) has the molecular formula C24H21FN6OS and a molecular weight of 460.54 g/mol. Its IUPAC name is (2Z)-2-[4-(4-fluorophenyl)-3-methyl-1,3-thiazol-2-ylidene]-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)acetonitrile.

Molecular Properties

Compound Name(2Z)-2-[4-(4-fluorophenyl)-3-methyl-1,3-thiazol-2-ylidene]-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)acetonitrile
PubChem CID2320521
Molecular FormulaC24H21FN6OS
Molecular Weight460.54 g/mol
Exact Mass460.15
IUPAC Name(2Z)-2-[4-(4-fluorophenyl)-3-methyl-1,3-thiazol-2-ylidene]-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)acetonitrile
SMILESCN1C(c2ccc(F)cc2)=CS/C1=C(/C#N)c1nnc(N2CCOCC2)n1-c1ccccc1
InChIInChI=1S/C24H21FN6OS/c1-29-21(17-7-9-18(25)10-8-17)16-33-23(29)20(15-26)22-27-28-24(30-11-13-32-14-12-30)31(22)19-5-3-2-4-6-19/h2-10,16H,11-14H2,1H3/b23-20-
InChIKeyLMPJHCKNAFPGOT-ATJXCDBQSA-N
XLogP4.11
TPSA70.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.54
LogP ≤ 54.11
H-Bond Donors ≤ 50
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 (2Z)-2-[4-(4-fluorophenyl)-3-methyl-1,3-thiazol-2-ylidene]-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)acetonitrile?
The IUPAC name of (2Z)-2-[4-(4-fluorophenyl)-3-methyl-1,3-thiazol-2-ylidene]-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)acetonitrile (CID 2320521) is (2Z)-2-[4-(4-fluorophenyl)-3-methyl-1,3-thiazol-2-ylidene]-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)acetonitrile.
What is the SMILES notation for (2Z)-2-[4-(4-fluorophenyl)-3-methyl-1,3-thiazol-2-ylidene]-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)acetonitrile?
The canonical SMILES for (2Z)-2-[4-(4-fluorophenyl)-3-methyl-1,3-thiazol-2-ylidene]-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)acetonitrile is CN1C(c2ccc(F)cc2)=CS/C1=C(/C#N)c1nnc(N2CCOCC2)n1-c1ccccc1.
What is the InChIKey of (2Z)-2-[4-(4-fluorophenyl)-3-methyl-1,3-thiazol-2-ylidene]-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)acetonitrile?
The InChIKey is LMPJHCKNAFPGOT-ATJXCDBQSA-N. The full InChI is InChI=1S/C24H21FN6OS/c1-29-21(17-7-9-18(25)10-8-17)16-33-23(29)20(15-26)22-27-28-24(30-11-13-32-14-12-30)31(22)19-5-3-2-4-6-19/h2-10,16H,11-14H2,1H3/b23-20-.
What are the key properties of (2Z)-2-[4-(4-fluorophenyl)-3-methyl-1,3-thiazol-2-ylidene]-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)acetonitrile?
(2Z)-2-[4-(4-fluorophenyl)-3-methyl-1,3-thiazol-2-ylidene]-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)acetonitrile has a molecular weight of 460.54 g/mol, XLogP of 4.11, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[4-(4-fluorophenyl)-3-methyl-1,3-thiazol-2-ylidene]-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)acetonitrile is sourced from PubChem (CID 2320521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).