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

C25H24N6O2S — CID 2320017

IUPAC(2Z)-2-[3-(4-methoxyphenyl)-4-methyl-1,3-thiazol-2-ylidene]-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)acetonitrile
SMILESCOc1ccc(N2C(C)=CS/C2=C(/C#N)c2nnc(N3CCOCC3)n2-c2ccccc2)cc1
InChIInChI=1S/C25H24N6O2S/c1-18-17-34-24(30(18)20-8-10-21(32-2)11-9-20)22(16-26)23-27-28-25(29-12-14-33-15-13-29)31(23)19-6-4-3-5-7-19/h3-11,17H,12-15H2,1-2H3/b24-22-
InChIKeyCWYHZUQCOIOECE-GYHWCHFESA-N
MW472.57 g/mol
LogP4.42
Rot. Bonds5

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

(2Z)-2-[3-(4-methoxyphenyl)-4-methyl-1,3-thiazol-2-ylidene]-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)acetonitrile (PubChem CID 2320017) has the molecular formula C25H24N6O2S and a molecular weight of 472.57 g/mol. Its IUPAC name is (2Z)-2-[3-(4-methoxyphenyl)-4-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-[3-(4-methoxyphenyl)-4-methyl-1,3-thiazol-2-ylidene]-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)acetonitrile
PubChem CID2320017
Molecular FormulaC25H24N6O2S
Molecular Weight472.57 g/mol
Exact Mass472.17
IUPAC Name(2Z)-2-[3-(4-methoxyphenyl)-4-methyl-1,3-thiazol-2-ylidene]-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)acetonitrile
SMILESCOc1ccc(N2C(C)=CS/C2=C(/C#N)c2nnc(N3CCOCC3)n2-c2ccccc2)cc1
InChIInChI=1S/C25H24N6O2S/c1-18-17-34-24(30(18)20-8-10-21(32-2)11-9-20)22(16-26)23-27-28-25(29-12-14-33-15-13-29)31(23)19-6-4-3-5-7-19/h3-11,17H,12-15H2,1-2H3/b24-22-
InChIKeyCWYHZUQCOIOECE-GYHWCHFESA-N
XLogP4.42
TPSA79.44 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.57
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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-[3-(4-methoxyphenyl)-4-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-[3-(4-methoxyphenyl)-4-methyl-1,3-thiazol-2-ylidene]-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)acetonitrile (CID 2320017) is (2Z)-2-[3-(4-methoxyphenyl)-4-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-[3-(4-methoxyphenyl)-4-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-[3-(4-methoxyphenyl)-4-methyl-1,3-thiazol-2-ylidene]-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)acetonitrile is COc1ccc(N2C(C)=CS/C2=C(/C#N)c2nnc(N3CCOCC3)n2-c2ccccc2)cc1.
What is the InChIKey of (2Z)-2-[3-(4-methoxyphenyl)-4-methyl-1,3-thiazol-2-ylidene]-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)acetonitrile?
The InChIKey is CWYHZUQCOIOECE-GYHWCHFESA-N. The full InChI is InChI=1S/C25H24N6O2S/c1-18-17-34-24(30(18)20-8-10-21(32-2)11-9-20)22(16-26)23-27-28-25(29-12-14-33-15-13-29)31(23)19-6-4-3-5-7-19/h3-11,17H,12-15H2,1-2H3/b24-22-.
What are the key properties of (2Z)-2-[3-(4-methoxyphenyl)-4-methyl-1,3-thiazol-2-ylidene]-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)acetonitrile?
(2Z)-2-[3-(4-methoxyphenyl)-4-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 472.57 g/mol, XLogP of 4.42, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[3-(4-methoxyphenyl)-4-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 2320017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).