1-[3-(2-tert-butyl-4-pyrimidin-4-yl-1,3-thiazol-5-yl)phenyl]-3-(4-chlorophenyl)-1-hydroxyurea

C24H22ClN5O2S — CID 90326728

About 1-[3-(2-tert-butyl-4-pyrimidin-4-yl-1,3-thiazol-5-yl)phenyl]-3-(4-chlorophenyl)-1-hydroxyurea

1-[3-(2-tert-butyl-4-pyrimidin-4-yl-1,3-thiazol-5-yl)phenyl]-3-(4-chlorophenyl)-1-hydroxyurea (PubChem CID 90326728) has the molecular formula C24H22ClN5O2S and a molecular weight of 479.99 g/mol. Its IUPAC name is 1-[3-(2-tert-butyl-4-pyrimidin-4-yl-1,3-thiazol-5-yl)phenyl]-3-(4-chlorophenyl)-1-hydroxyurea.

Molecular Properties

• Compound Name: 1-[3-(2-tert-butyl-4-pyrimidin-4-yl-1,3-thiazol-5-yl)phenyl]-3-(4-chlorophenyl)-1-hydroxyurea
• PubChem CID: 90326728
• Molecular Formula: C24H22ClN5O2S
• Molecular Weight: 479.99 g/mol
• Exact Mass: 479.12
• IUPAC Name: 1-[3-(2-tert-butyl-4-pyrimidin-4-yl-1,3-thiazol-5-yl)phenyl]-3-(4-chlorophenyl)-1-hydroxyurea
• SMILES: CC(C)(C)c1nc(-c2ccncn2)c(-c2cccc(N(O)C(=O)Nc3ccc(Cl)cc3)c2)s1
• InChI: InChI=1S/C24H22ClN5O2S/c1-24(2,3)22-29-20(19-11-12-26-14-27-19)21(33-22)15-5-4-6-18(13-15)30(32)23(31)28-17-9-7-16(25)8-10-17/h4-14,32H,1-3H3,(H,28,31)
• InChIKey: KSFUCUJVLFDSKY-UHFFFAOYSA-N
• XLogP: 6.65
• TPSA: 91.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.99
LogP ≤ 5	6.65
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 1-[3-(2-tert-butyl-4-pyrimidin-4-yl-1,3-thiazol-5-yl)phenyl]-3-(4-chlorophenyl)-1-hydroxyurea?

The IUPAC name of 1-[3-(2-tert-butyl-4-pyrimidin-4-yl-1,3-thiazol-5-yl)phenyl]-3-(4-chlorophenyl)-1-hydroxyurea (CID 90326728) is 1-[3-(2-tert-butyl-4-pyrimidin-4-yl-1,3-thiazol-5-yl)phenyl]-3-(4-chlorophenyl)-1-hydroxyurea.

What is the SMILES notation for 1-[3-(2-tert-butyl-4-pyrimidin-4-yl-1,3-thiazol-5-yl)phenyl]-3-(4-chlorophenyl)-1-hydroxyurea?

The canonical SMILES for 1-[3-(2-tert-butyl-4-pyrimidin-4-yl-1,3-thiazol-5-yl)phenyl]-3-(4-chlorophenyl)-1-hydroxyurea is CC(C)(C)c1nc(-c2ccncn2)c(-c2cccc(N(O)C(=O)Nc3ccc(Cl)cc3)c2)s1.

What is the InChIKey of 1-[3-(2-tert-butyl-4-pyrimidin-4-yl-1,3-thiazol-5-yl)phenyl]-3-(4-chlorophenyl)-1-hydroxyurea?

The InChIKey is KSFUCUJVLFDSKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN5O2S/c1-24(2,3)22-29-20(19-11-12-26-14-27-19)21(33-22)15-5-4-6-18(13-15)30(32)23(31)28-17-9-7-16(25)8-10-17/h4-14,32H,1-3H3,(H,28,31).

What are the key properties of 1-[3-(2-tert-butyl-4-pyrimidin-4-yl-1,3-thiazol-5-yl)phenyl]-3-(4-chlorophenyl)-1-hydroxyurea?

1-[3-(2-tert-butyl-4-pyrimidin-4-yl-1,3-thiazol-5-yl)phenyl]-3-(4-chlorophenyl)-1-hydroxyurea has a molecular weight of 479.99 g/mol, XLogP of 6.65, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(2-tert-butyl-4-pyrimidin-4-yl-1,3-thiazol-5-yl)phenyl]-3-(4-chlorophenyl)-1-hydroxyurea is sourced from PubChem (CID 90326728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).