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

C29H23BrN6OS — CID 2320516

IUPAC(2E)-2-[4-(4-bromophenyl)-3-phenyl-1,3-thiazol-2-ylidene]-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)acetonitrile
SMILESN#C/C(=C1\SC=C(c2ccc(Br)cc2)N1c1ccccc1)c1nnc(N2CCOCC2)n1-c1ccccc1
InChIInChI=1S/C29H23BrN6OS/c30-22-13-11-21(12-14-22)26-20-38-28(35(26)23-7-3-1-4-8-23)25(19-31)27-32-33-29(34-15-17-37-18-16-34)36(27)24-9-5-2-6-10-24/h1-14,20H,15-18H2/b28-25+
InChIKeyDJCRSHCGVPSXQZ-AZPGRJICSA-N
MW583.52 g/mol
LogP6.31
Rot. Bonds5

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

(2E)-2-[4-(4-bromophenyl)-3-phenyl-1,3-thiazol-2-ylidene]-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)acetonitrile (PubChem CID 2320516) has the molecular formula C29H23BrN6OS and a molecular weight of 583.52 g/mol. Its IUPAC name is (2E)-2-[4-(4-bromophenyl)-3-phenyl-1,3-thiazol-2-ylidene]-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)acetonitrile.

Molecular Properties

Compound Name(2E)-2-[4-(4-bromophenyl)-3-phenyl-1,3-thiazol-2-ylidene]-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)acetonitrile
PubChem CID2320516
Molecular FormulaC29H23BrN6OS
Molecular Weight583.52 g/mol
Exact Mass582.08
IUPAC Name(2E)-2-[4-(4-bromophenyl)-3-phenyl-1,3-thiazol-2-ylidene]-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)acetonitrile
SMILESN#C/C(=C1\SC=C(c2ccc(Br)cc2)N1c1ccccc1)c1nnc(N2CCOCC2)n1-c1ccccc1
InChIInChI=1S/C29H23BrN6OS/c30-22-13-11-21(12-14-22)26-20-38-28(35(26)23-7-3-1-4-8-23)25(19-31)27-32-33-29(34-15-17-37-18-16-34)36(27)24-9-5-2-6-10-24/h1-14,20H,15-18H2/b28-25+
InChIKeyDJCRSHCGVPSXQZ-AZPGRJICSA-N
XLogP6.31
TPSA70.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.52
LogP ≤ 56.31
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 (2E)-2-[4-(4-bromophenyl)-3-phenyl-1,3-thiazol-2-ylidene]-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)acetonitrile?
The IUPAC name of (2E)-2-[4-(4-bromophenyl)-3-phenyl-1,3-thiazol-2-ylidene]-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)acetonitrile (CID 2320516) is (2E)-2-[4-(4-bromophenyl)-3-phenyl-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 (2E)-2-[4-(4-bromophenyl)-3-phenyl-1,3-thiazol-2-ylidene]-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)acetonitrile?
The canonical SMILES for (2E)-2-[4-(4-bromophenyl)-3-phenyl-1,3-thiazol-2-ylidene]-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)acetonitrile is N#C/C(=C1\SC=C(c2ccc(Br)cc2)N1c1ccccc1)c1nnc(N2CCOCC2)n1-c1ccccc1.
What is the InChIKey of (2E)-2-[4-(4-bromophenyl)-3-phenyl-1,3-thiazol-2-ylidene]-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)acetonitrile?
The InChIKey is DJCRSHCGVPSXQZ-AZPGRJICSA-N. The full InChI is InChI=1S/C29H23BrN6OS/c30-22-13-11-21(12-14-22)26-20-38-28(35(26)23-7-3-1-4-8-23)25(19-31)27-32-33-29(34-15-17-37-18-16-34)36(27)24-9-5-2-6-10-24/h1-14,20H,15-18H2/b28-25+.
What are the key properties of (2E)-2-[4-(4-bromophenyl)-3-phenyl-1,3-thiazol-2-ylidene]-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)acetonitrile?
(2E)-2-[4-(4-bromophenyl)-3-phenyl-1,3-thiazol-2-ylidene]-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)acetonitrile has a molecular weight of 583.52 g/mol, XLogP of 6.31, 5 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-phenyl-1,3-thiazol-2-ylidene]-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)acetonitrile is sourced from PubChem (CID 2320516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).