(2E)-2-[4-(4-bromophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)acetonitrile;hydrobromide

C26H24Br2N6OS — CID 44602158

IUPAC(2E)-2-[4-(4-bromophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)acetonitrile;hydrobromide
SMILESBr.C=CCN1C(c2ccc(Br)cc2)=CS/C1=C(\C#N)c1nnc(N2CCOCC2)n1-c1ccccc1
InChIInChI=1S/C26H23BrN6OS.BrH/c1-2-12-32-23(19-8-10-20(27)11-9-19)18-35-25(32)22(17-28)24-29-30-26(31-13-15-34-16-14-31)33(24)21-6-4-3-5-7-21;/h2-11,18H,1,12-16H2;1H/b25-22+;
InChIKeySTAVKLXYPVXGRT-OSMRDGEFSA-N
MW628.39 g/mol
LogP5.87
Rot. Bonds6

About (2E)-2-[4-(4-bromophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)acetonitrile;hydrobromide

(2E)-2-[4-(4-bromophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)acetonitrile;hydrobromide (PubChem CID 44602158) has the molecular formula C26H24Br2N6OS and a molecular weight of 628.39 g/mol. Its IUPAC name is (2E)-2-[4-(4-bromophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)acetonitrile;hydrobromide.

Molecular Properties

Compound Name(2E)-2-[4-(4-bromophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)acetonitrile;hydrobromide
PubChem CID44602158
Molecular FormulaC26H24Br2N6OS
Molecular Weight628.39 g/mol
Exact Mass626.01
IUPAC Name(2E)-2-[4-(4-bromophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)acetonitrile;hydrobromide
SMILESBr.C=CCN1C(c2ccc(Br)cc2)=CS/C1=C(\C#N)c1nnc(N2CCOCC2)n1-c1ccccc1
InChIInChI=1S/C26H23BrN6OS.BrH/c1-2-12-32-23(19-8-10-20(27)11-9-19)18-35-25(32)22(17-28)24-29-30-26(31-13-15-34-16-14-31)33(24)21-6-4-3-5-7-21;/h2-11,18H,1,12-16H2;1H/b25-22+;
InChIKeySTAVKLXYPVXGRT-OSMRDGEFSA-N
XLogP5.87
TPSA70.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.39
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[4-(4-bromophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)acetonitrile;hydrobromide?
The IUPAC name of (2E)-2-[4-(4-bromophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)acetonitrile;hydrobromide (CID 44602158) is (2E)-2-[4-(4-bromophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)acetonitrile;hydrobromide.
What is the SMILES notation for (2E)-2-[4-(4-bromophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)acetonitrile;hydrobromide?
The canonical SMILES for (2E)-2-[4-(4-bromophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)acetonitrile;hydrobromide is Br.C=CCN1C(c2ccc(Br)cc2)=CS/C1=C(\C#N)c1nnc(N2CCOCC2)n1-c1ccccc1.
What is the InChIKey of (2E)-2-[4-(4-bromophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)acetonitrile;hydrobromide?
The InChIKey is STAVKLXYPVXGRT-OSMRDGEFSA-N. The full InChI is InChI=1S/C26H23BrN6OS.BrH/c1-2-12-32-23(19-8-10-20(27)11-9-19)18-35-25(32)22(17-28)24-29-30-26(31-13-15-34-16-14-31)33(24)21-6-4-3-5-7-21;/h2-11,18H,1,12-16H2;1H/b25-22+;.
What are the key properties of (2E)-2-[4-(4-bromophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)acetonitrile;hydrobromide?
(2E)-2-[4-(4-bromophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)acetonitrile;hydrobromide has a molecular weight of 628.39 g/mol, XLogP of 5.87, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[4-(4-bromophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)acetonitrile;hydrobromide is sourced from PubChem (CID 44602158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).