5-(2-chloro-4-fluorophenyl)-N-[5-(hydroxyamino)-5-oxopentyl]-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide

C18H16ClFN4O3S2 — CID 71468275

About 5-(2-chloro-4-fluorophenyl)-N-[5-(hydroxyamino)-5-oxopentyl]-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide

5-(2-chloro-4-fluorophenyl)-N-[5-(hydroxyamino)-5-oxopentyl]-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide (PubChem CID 71468275) has the molecular formula C18H16ClFN4O3S2 and a molecular weight of 454.94 g/mol. Its IUPAC name is 5-(2-chloro-4-fluorophenyl)-N-[5-(hydroxyamino)-5-oxopentyl]-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 5-(2-chloro-4-fluorophenyl)-N-[5-(hydroxyamino)-5-oxopentyl]-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide
• PubChem CID: 71468275
• Molecular Formula: C18H16ClFN4O3S2
• Molecular Weight: 454.94 g/mol
• Exact Mass: 454.03
• IUPAC Name: 5-(2-chloro-4-fluorophenyl)-N-[5-(hydroxyamino)-5-oxopentyl]-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide
• SMILES: O=C(CCCCNC(=O)c1nc(-c2nccs2)sc1-c1ccc(F)cc1Cl)NO
• InChI: InChI=1S/C18H16ClFN4O3S2/c19-12-9-10(20)4-5-11(12)15-14(23-18(29-15)17-22-7-8-28-17)16(26)21-6-2-1-3-13(25)24-27/h4-5,7-9,27H,1-3,6H2,(H,21,26)(H,24,25)
• InChIKey: SCKGXEPOGMMURF-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 104.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.94
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(2-chloro-4-fluorophenyl)-N-[5-(hydroxyamino)-5-oxopentyl]-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide?

The IUPAC name of 5-(2-chloro-4-fluorophenyl)-N-[5-(hydroxyamino)-5-oxopentyl]-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide (CID 71468275) is 5-(2-chloro-4-fluorophenyl)-N-[5-(hydroxyamino)-5-oxopentyl]-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide.

What is the SMILES notation for 5-(2-chloro-4-fluorophenyl)-N-[5-(hydroxyamino)-5-oxopentyl]-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide?

The canonical SMILES for 5-(2-chloro-4-fluorophenyl)-N-[5-(hydroxyamino)-5-oxopentyl]-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide is O=C(CCCCNC(=O)c1nc(-c2nccs2)sc1-c1ccc(F)cc1Cl)NO.

What is the InChIKey of 5-(2-chloro-4-fluorophenyl)-N-[5-(hydroxyamino)-5-oxopentyl]-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide?

The InChIKey is SCKGXEPOGMMURF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClFN4O3S2/c19-12-9-10(20)4-5-11(12)15-14(23-18(29-15)17-22-7-8-28-17)16(26)21-6-2-1-3-13(25)24-27/h4-5,7-9,27H,1-3,6H2,(H,21,26)(H,24,25).

What are the key properties of 5-(2-chloro-4-fluorophenyl)-N-[5-(hydroxyamino)-5-oxopentyl]-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide?

5-(2-chloro-4-fluorophenyl)-N-[5-(hydroxyamino)-5-oxopentyl]-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide has a molecular weight of 454.94 g/mol, XLogP of 4.13, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2-chloro-4-fluorophenyl)-N-[5-(hydroxyamino)-5-oxopentyl]-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 71468275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).