3-(4-chloro-2-fluorophenyl)-1-[3-[2-[2-[ethyl(methyl)amino]ethyl]-4-pyridin-4-yl-1,3-thiazol-5-yl]phenyl]-1-hydroxyurea

C26H25ClFN5O2S — CID 123527678

About 3-(4-chloro-2-fluorophenyl)-1-[3-[2-[2-[ethyl(methyl)amino]ethyl]-4-pyridin-4-yl-1,3-thiazol-5-yl]phenyl]-1-hydroxyurea

3-(4-chloro-2-fluorophenyl)-1-[3-[2-[2-[ethyl(methyl)amino]ethyl]-4-pyridin-4-yl-1,3-thiazol-5-yl]phenyl]-1-hydroxyurea (PubChem CID 123527678) has the molecular formula C26H25ClFN5O2S and a molecular weight of 526.04 g/mol. Its IUPAC name is 3-(4-chloro-2-fluorophenyl)-1-[3-[2-[2-[ethyl(methyl)amino]ethyl]-4-pyridin-4-yl-1,3-thiazol-5-yl]phenyl]-1-hydroxyurea.

Molecular Properties

• Compound Name: 3-(4-chloro-2-fluorophenyl)-1-[3-[2-[2-[ethyl(methyl)amino]ethyl]-4-pyridin-4-yl-1,3-thiazol-5-yl]phenyl]-1-hydroxyurea
• PubChem CID: 123527678
• Molecular Formula: C26H25ClFN5O2S
• Molecular Weight: 526.04 g/mol
• Exact Mass: 525.14
• IUPAC Name: 3-(4-chloro-2-fluorophenyl)-1-[3-[2-[2-[ethyl(methyl)amino]ethyl]-4-pyridin-4-yl-1,3-thiazol-5-yl]phenyl]-1-hydroxyurea
• SMILES: CCN(C)CCc1nc(-c2ccncc2)c(-c2cccc(N(O)C(=O)Nc3ccc(Cl)cc3F)c2)s1
• InChI: InChI=1S/C26H25ClFN5O2S/c1-3-32(2)14-11-23-31-24(17-9-12-29-13-10-17)25(36-23)18-5-4-6-20(15-18)33(35)26(34)30-22-8-7-19(27)16-21(22)28/h4-10,12-13,15-16,35H,3,11,14H2,1-2H3,(H,30,34)
• InChIKey: IWVZAVPAKVJOLS-UHFFFAOYSA-N
• XLogP: 6.59
• TPSA: 81.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.04
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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 3-(4-chloro-2-fluorophenyl)-1-[3-[2-[2-[ethyl(methyl)amino]ethyl]-4-pyridin-4-yl-1,3-thiazol-5-yl]phenyl]-1-hydroxyurea?

The IUPAC name of 3-(4-chloro-2-fluorophenyl)-1-[3-[2-[2-[ethyl(methyl)amino]ethyl]-4-pyridin-4-yl-1,3-thiazol-5-yl]phenyl]-1-hydroxyurea (CID 123527678) is 3-(4-chloro-2-fluorophenyl)-1-[3-[2-[2-[ethyl(methyl)amino]ethyl]-4-pyridin-4-yl-1,3-thiazol-5-yl]phenyl]-1-hydroxyurea.

What is the SMILES notation for 3-(4-chloro-2-fluorophenyl)-1-[3-[2-[2-[ethyl(methyl)amino]ethyl]-4-pyridin-4-yl-1,3-thiazol-5-yl]phenyl]-1-hydroxyurea?

The canonical SMILES for 3-(4-chloro-2-fluorophenyl)-1-[3-[2-[2-[ethyl(methyl)amino]ethyl]-4-pyridin-4-yl-1,3-thiazol-5-yl]phenyl]-1-hydroxyurea is CCN(C)CCc1nc(-c2ccncc2)c(-c2cccc(N(O)C(=O)Nc3ccc(Cl)cc3F)c2)s1.

What is the InChIKey of 3-(4-chloro-2-fluorophenyl)-1-[3-[2-[2-[ethyl(methyl)amino]ethyl]-4-pyridin-4-yl-1,3-thiazol-5-yl]phenyl]-1-hydroxyurea?

The InChIKey is IWVZAVPAKVJOLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClFN5O2S/c1-3-32(2)14-11-23-31-24(17-9-12-29-13-10-17)25(36-23)18-5-4-6-20(15-18)33(35)26(34)30-22-8-7-19(27)16-21(22)28/h4-10,12-13,15-16,35H,3,11,14H2,1-2H3,(H,30,34).

What are the key properties of 3-(4-chloro-2-fluorophenyl)-1-[3-[2-[2-[ethyl(methyl)amino]ethyl]-4-pyridin-4-yl-1,3-thiazol-5-yl]phenyl]-1-hydroxyurea?

3-(4-chloro-2-fluorophenyl)-1-[3-[2-[2-[ethyl(methyl)amino]ethyl]-4-pyridin-4-yl-1,3-thiazol-5-yl]phenyl]-1-hydroxyurea has a molecular weight of 526.04 g/mol, XLogP of 6.59, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-chloro-2-fluorophenyl)-1-[3-[2-[2-[ethyl(methyl)amino]ethyl]-4-pyridin-4-yl-1,3-thiazol-5-yl]phenyl]-1-hydroxyurea is sourced from PubChem (CID 123527678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).