(5E)-4-(4-chlorophenyl)-5-[(E)-3,4-dihydro-2H-naphthalen-1-ylidenehydrazinylidene]-N-phenyl-1,3,4-thiadiazole-2-carboxamide

C25H20ClN5OS — CID 139236954

IUPAC(5E)-4-(4-chlorophenyl)-5-[(E)-3,4-dihydro-2H-naphthalen-1-ylidenehydrazinylidene]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(Nc1ccccc1)c1nn(-c2ccc(Cl)cc2)/c(=N\N=C2/CCCc3ccccc32)s1
InChIInChI=1S/C25H20ClN5OS/c26-18-13-15-20(16-14-18)31-25(29-28-22-12-6-8-17-7-4-5-11-21(17)22)33-24(30-31)23(32)27-19-9-2-1-3-10-19/h1-5,7,9-11,13-16H,6,8,12H2,(H,27,32)/b28-22+,29-25+
InChIKeyUXDVZXARBCGZPA-MRRBDZINSA-N
MW473.99 g/mol
LogP5.48
Rot. Bonds4

About (5E)-4-(4-chlorophenyl)-5-[(E)-3,4-dihydro-2H-naphthalen-1-ylidenehydrazinylidene]-N-phenyl-1,3,4-thiadiazole-2-carboxamide

(5E)-4-(4-chlorophenyl)-5-[(E)-3,4-dihydro-2H-naphthalen-1-ylidenehydrazinylidene]-N-phenyl-1,3,4-thiadiazole-2-carboxamide (PubChem CID 139236954) has the molecular formula C25H20ClN5OS and a molecular weight of 473.99 g/mol. Its IUPAC name is (5E)-4-(4-chlorophenyl)-5-[(E)-3,4-dihydro-2H-naphthalen-1-ylidenehydrazinylidene]-N-phenyl-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name(5E)-4-(4-chlorophenyl)-5-[(E)-3,4-dihydro-2H-naphthalen-1-ylidenehydrazinylidene]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
PubChem CID139236954
Molecular FormulaC25H20ClN5OS
Molecular Weight473.99 g/mol
Exact Mass473.11
IUPAC Name(5E)-4-(4-chlorophenyl)-5-[(E)-3,4-dihydro-2H-naphthalen-1-ylidenehydrazinylidene]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(Nc1ccccc1)c1nn(-c2ccc(Cl)cc2)/c(=N\N=C2/CCCc3ccccc32)s1
InChIInChI=1S/C25H20ClN5OS/c26-18-13-15-20(16-14-18)31-25(29-28-22-12-6-8-17-7-4-5-11-21(17)22)33-24(30-31)23(32)27-19-9-2-1-3-10-19/h1-5,7,9-11,13-16H,6,8,12H2,(H,27,32)/b28-22+,29-25+
InChIKeyUXDVZXARBCGZPA-MRRBDZINSA-N
XLogP5.48
TPSA71.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.99
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5E)-4-(4-chlorophenyl)-5-[(E)-3,4-dihydro-2H-naphthalen-1-ylidenehydrazinylidene]-N-phenyl-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of (5E)-4-(4-chlorophenyl)-5-[(E)-3,4-dihydro-2H-naphthalen-1-ylidenehydrazinylidene]-N-phenyl-1,3,4-thiadiazole-2-carboxamide (CID 139236954) is (5E)-4-(4-chlorophenyl)-5-[(E)-3,4-dihydro-2H-naphthalen-1-ylidenehydrazinylidene]-N-phenyl-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for (5E)-4-(4-chlorophenyl)-5-[(E)-3,4-dihydro-2H-naphthalen-1-ylidenehydrazinylidene]-N-phenyl-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for (5E)-4-(4-chlorophenyl)-5-[(E)-3,4-dihydro-2H-naphthalen-1-ylidenehydrazinylidene]-N-phenyl-1,3,4-thiadiazole-2-carboxamide is O=C(Nc1ccccc1)c1nn(-c2ccc(Cl)cc2)/c(=N\N=C2/CCCc3ccccc32)s1.
What is the InChIKey of (5E)-4-(4-chlorophenyl)-5-[(E)-3,4-dihydro-2H-naphthalen-1-ylidenehydrazinylidene]-N-phenyl-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is UXDVZXARBCGZPA-MRRBDZINSA-N. The full InChI is InChI=1S/C25H20ClN5OS/c26-18-13-15-20(16-14-18)31-25(29-28-22-12-6-8-17-7-4-5-11-21(17)22)33-24(30-31)23(32)27-19-9-2-1-3-10-19/h1-5,7,9-11,13-16H,6,8,12H2,(H,27,32)/b28-22+,29-25+.
What are the key properties of (5E)-4-(4-chlorophenyl)-5-[(E)-3,4-dihydro-2H-naphthalen-1-ylidenehydrazinylidene]-N-phenyl-1,3,4-thiadiazole-2-carboxamide?
(5E)-4-(4-chlorophenyl)-5-[(E)-3,4-dihydro-2H-naphthalen-1-ylidenehydrazinylidene]-N-phenyl-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 473.99 g/mol, XLogP of 5.48, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-4-(4-chlorophenyl)-5-[(E)-3,4-dihydro-2H-naphthalen-1-ylidenehydrazinylidene]-N-phenyl-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 139236954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).