N-[(5E)-5-(benzoylhydrazinylidene)-6,6,6-trifluorohexyl]-5-cyclopropyl-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide

C23H22F3N5O2S2 — CID 126582797

IUPACN-[(5E)-5-(benzoylhydrazinylidene)-6,6,6-trifluorohexyl]-5-cyclopropyl-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide
SMILESO=C(N/N=C(\CCCCNC(=O)c1nc(-c2nccs2)sc1C1CC1)C(F)(F)F)c1ccccc1
InChIInChI=1S/C23H22F3N5O2S2/c24-23(25,26)16(30-31-19(32)15-6-2-1-3-7-15)8-4-5-11-27-20(33)17-18(14-9-10-14)35-22(29-17)21-28-12-13-34-21/h1-3,6-7,12-14H,4-5,8-11H2,(H,27,33)(H,31,32)/b30-16+
InChIKeyHZSLLFKQAOCKIU-OKCVXOCRSA-N
MW521.59 g/mol
LogP5.39
Rot. Bonds10

About N-[(5E)-5-(benzoylhydrazinylidene)-6,6,6-trifluorohexyl]-5-cyclopropyl-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide

N-[(5E)-5-(benzoylhydrazinylidene)-6,6,6-trifluorohexyl]-5-cyclopropyl-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide (PubChem CID 126582797) has the molecular formula C23H22F3N5O2S2 and a molecular weight of 521.59 g/mol. Its IUPAC name is N-[(5E)-5-(benzoylhydrazinylidene)-6,6,6-trifluorohexyl]-5-cyclopropyl-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[(5E)-5-(benzoylhydrazinylidene)-6,6,6-trifluorohexyl]-5-cyclopropyl-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide
PubChem CID126582797
Molecular FormulaC23H22F3N5O2S2
Molecular Weight521.59 g/mol
Exact Mass521.12
IUPAC NameN-[(5E)-5-(benzoylhydrazinylidene)-6,6,6-trifluorohexyl]-5-cyclopropyl-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide
SMILESO=C(N/N=C(\CCCCNC(=O)c1nc(-c2nccs2)sc1C1CC1)C(F)(F)F)c1ccccc1
InChIInChI=1S/C23H22F3N5O2S2/c24-23(25,26)16(30-31-19(32)15-6-2-1-3-7-15)8-4-5-11-27-20(33)17-18(14-9-10-14)35-22(29-17)21-28-12-13-34-21/h1-3,6-7,12-14H,4-5,8-11H2,(H,27,33)(H,31,32)/b30-16+
InChIKeyHZSLLFKQAOCKIU-OKCVXOCRSA-N
XLogP5.39
TPSA96.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.59
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[(5E)-5-(benzoylhydrazinylidene)-6,6,6-trifluorohexyl]-5-cyclopropyl-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(5E)-5-(benzoylhydrazinylidene)-6,6,6-trifluorohexyl]-5-cyclopropyl-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[(5E)-5-(benzoylhydrazinylidene)-6,6,6-trifluorohexyl]-5-cyclopropyl-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide (CID 126582797) is N-[(5E)-5-(benzoylhydrazinylidene)-6,6,6-trifluorohexyl]-5-cyclopropyl-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[(5E)-5-(benzoylhydrazinylidene)-6,6,6-trifluorohexyl]-5-cyclopropyl-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[(5E)-5-(benzoylhydrazinylidene)-6,6,6-trifluorohexyl]-5-cyclopropyl-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide is O=C(N/N=C(\CCCCNC(=O)c1nc(-c2nccs2)sc1C1CC1)C(F)(F)F)c1ccccc1.
What is the InChIKey of N-[(5E)-5-(benzoylhydrazinylidene)-6,6,6-trifluorohexyl]-5-cyclopropyl-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide?
The InChIKey is HZSLLFKQAOCKIU-OKCVXOCRSA-N. The full InChI is InChI=1S/C23H22F3N5O2S2/c24-23(25,26)16(30-31-19(32)15-6-2-1-3-7-15)8-4-5-11-27-20(33)17-18(14-9-10-14)35-22(29-17)21-28-12-13-34-21/h1-3,6-7,12-14H,4-5,8-11H2,(H,27,33)(H,31,32)/b30-16+.
What are the key properties of N-[(5E)-5-(benzoylhydrazinylidene)-6,6,6-trifluorohexyl]-5-cyclopropyl-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide?
N-[(5E)-5-(benzoylhydrazinylidene)-6,6,6-trifluorohexyl]-5-cyclopropyl-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide has a molecular weight of 521.59 g/mol, XLogP of 5.39, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5E)-5-(benzoylhydrazinylidene)-6,6,6-trifluorohexyl]-5-cyclopropyl-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 126582797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).