2-[2-[[(2S)-4-[4-[(4-chloro-2-fluorophenyl)methyl]-1,3-thiazole-2-carbonyl]-2-methylpiperazin-1-yl]methyl]-5-methyl-3-[[(2S)-oxetan-2-yl]methyl]imidazol-4-yl]iminobut-3-enoic acid

C29H32ClFN6O4S — CID 174045352

About 2-[2-[[(2S)-4-[4-[(4-chloro-2-fluorophenyl)methyl]-1,3-thiazole-2-carbonyl]-2-methylpiperazin-1-yl]methyl]-5-methyl-3-[[(2S)-oxetan-2-yl]methyl]imidazol-4-yl]iminobut-3-enoic acid

2-[2-[[(2S)-4-[4-[(4-chloro-2-fluorophenyl)methyl]-1,3-thiazole-2-carbonyl]-2-methylpiperazin-1-yl]methyl]-5-methyl-3-[[(2S)-oxetan-2-yl]methyl]imidazol-4-yl]iminobut-3-enoic acid (PubChem CID 174045352) has the molecular formula C29H32ClFN6O4S and a molecular weight of 615.13 g/mol. Its IUPAC name is 2-[2-[[(2S)-4-[4-[(4-chloro-2-fluorophenyl)methyl]-1,3-thiazole-2-carbonyl]-2-methylpiperazin-1-yl]methyl]-5-methyl-3-[[(2S)-oxetan-2-yl]methyl]imidazol-4-yl]iminobut-3-enoic acid.

Molecular Properties

• Compound Name: 2-[2-[[(2S)-4-[4-[(4-chloro-2-fluorophenyl)methyl]-1,3-thiazole-2-carbonyl]-2-methylpiperazin-1-yl]methyl]-5-methyl-3-[[(2S)-oxetan-2-yl]methyl]imidazol-4-yl]iminobut-3-enoic acid
• PubChem CID: 174045352
• Molecular Formula: C29H32ClFN6O4S
• Molecular Weight: 615.13 g/mol
• Exact Mass: 614.19
• IUPAC Name: 2-[2-[[(2S)-4-[4-[(4-chloro-2-fluorophenyl)methyl]-1,3-thiazole-2-carbonyl]-2-methylpiperazin-1-yl]methyl]-5-methyl-3-[[(2S)-oxetan-2-yl]methyl]imidazol-4-yl]iminobut-3-enoic acid
• SMILES: C=CC(=Nc1c(C)nc(CN2CCN(C(=O)c3nc(Cc4ccc(Cl)cc4F)cs3)C[C@@H]2C)n1C[C@@H]1CCO1)C(=O)O
• InChI: InChI=1S/C29H32ClFN6O4S/c1-4-24(29(39)40)34-26-18(3)32-25(37(26)14-22-7-10-41-22)15-35-8-9-36(13-17(35)2)28(38)27-33-21(16-42-27)11-19-5-6-20(30)12-23(19)31/h4-6,12,16-17,22H,1,7-11,13-15H2,2-3H3,(H,39,40)/t17-,22-/m0/s1
• InChIKey: GYQZRXIENFWKGR-JTSKRJEESA-N
• XLogP: 4.51
• TPSA: 113.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	615.13
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(2S)-4-[4-[(4-chloro-2-fluorophenyl)methyl]-1,3-thiazole-2-carbonyl]-2-methylpiperazin-1-yl]methyl]-5-methyl-3-[[(2S)-oxetan-2-yl]methyl]imidazol-4-yl]iminobut-3-enoic acid?

The IUPAC name of 2-[2-[[(2S)-4-[4-[(4-chloro-2-fluorophenyl)methyl]-1,3-thiazole-2-carbonyl]-2-methylpiperazin-1-yl]methyl]-5-methyl-3-[[(2S)-oxetan-2-yl]methyl]imidazol-4-yl]iminobut-3-enoic acid (CID 174045352) is 2-[2-[[(2S)-4-[4-[(4-chloro-2-fluorophenyl)methyl]-1,3-thiazole-2-carbonyl]-2-methylpiperazin-1-yl]methyl]-5-methyl-3-[[(2S)-oxetan-2-yl]methyl]imidazol-4-yl]iminobut-3-enoic acid.

What is the SMILES notation for 2-[2-[[(2S)-4-[4-[(4-chloro-2-fluorophenyl)methyl]-1,3-thiazole-2-carbonyl]-2-methylpiperazin-1-yl]methyl]-5-methyl-3-[[(2S)-oxetan-2-yl]methyl]imidazol-4-yl]iminobut-3-enoic acid?

The canonical SMILES for 2-[2-[[(2S)-4-[4-[(4-chloro-2-fluorophenyl)methyl]-1,3-thiazole-2-carbonyl]-2-methylpiperazin-1-yl]methyl]-5-methyl-3-[[(2S)-oxetan-2-yl]methyl]imidazol-4-yl]iminobut-3-enoic acid is C=CC(=Nc1c(C)nc(CN2CCN(C(=O)c3nc(Cc4ccc(Cl)cc4F)cs3)C[C@@H]2C)n1C[C@@H]1CCO1)C(=O)O.

What is the InChIKey of 2-[2-[[(2S)-4-[4-[(4-chloro-2-fluorophenyl)methyl]-1,3-thiazole-2-carbonyl]-2-methylpiperazin-1-yl]methyl]-5-methyl-3-[[(2S)-oxetan-2-yl]methyl]imidazol-4-yl]iminobut-3-enoic acid?

The InChIKey is GYQZRXIENFWKGR-JTSKRJEESA-N. The full InChI is InChI=1S/C29H32ClFN6O4S/c1-4-24(29(39)40)34-26-18(3)32-25(37(26)14-22-7-10-41-22)15-35-8-9-36(13-17(35)2)28(38)27-33-21(16-42-27)11-19-5-6-20(30)12-23(19)31/h4-6,12,16-17,22H,1,7-11,13-15H2,2-3H3,(H,39,40)/t17-,22-/m0/s1.

What are the key properties of 2-[2-[[(2S)-4-[4-[(4-chloro-2-fluorophenyl)methyl]-1,3-thiazole-2-carbonyl]-2-methylpiperazin-1-yl]methyl]-5-methyl-3-[[(2S)-oxetan-2-yl]methyl]imidazol-4-yl]iminobut-3-enoic acid?

2-[2-[[(2S)-4-[4-[(4-chloro-2-fluorophenyl)methyl]-1,3-thiazole-2-carbonyl]-2-methylpiperazin-1-yl]methyl]-5-methyl-3-[[(2S)-oxetan-2-yl]methyl]imidazol-4-yl]iminobut-3-enoic acid has a molecular weight of 615.13 g/mol, XLogP of 4.51, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[(2S)-4-[4-[(4-chloro-2-fluorophenyl)methyl]-1,3-thiazole-2-carbonyl]-2-methylpiperazin-1-yl]methyl]-5-methyl-3-[[(2S)-oxetan-2-yl]methyl]imidazol-4-yl]iminobut-3-enoic acid is sourced from PubChem (CID 174045352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).