(E)-3-[2,6-dichloro-4-[[4-[3-(3,3-dimethylbutyl)-2-fluorophenyl]-5-morpholin-4-yl-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid

C30H32Cl2FN3O4S — CID 23119107

About (E)-3-[2,6-dichloro-4-[[4-[3-(3,3-dimethylbutyl)-2-fluorophenyl]-5-morpholin-4-yl-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid

(E)-3-[2,6-dichloro-4-[[4-[3-(3,3-dimethylbutyl)-2-fluorophenyl]-5-morpholin-4-yl-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid (PubChem CID 23119107) has the molecular formula C30H32Cl2FN3O4S and a molecular weight of 620.57 g/mol. Its IUPAC name is (E)-3-[2,6-dichloro-4-[[4-[3-(3,3-dimethylbutyl)-2-fluorophenyl]-5-morpholin-4-yl-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[2,6-dichloro-4-[[4-[3-(3,3-dimethylbutyl)-2-fluorophenyl]-5-morpholin-4-yl-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid
• PubChem CID: 23119107
• Molecular Formula: C30H32Cl2FN3O4S
• Molecular Weight: 620.57 g/mol
• Exact Mass: 619.15
• IUPAC Name: (E)-3-[2,6-dichloro-4-[[4-[3-(3,3-dimethylbutyl)-2-fluorophenyl]-5-morpholin-4-yl-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid
• SMILES: C/C(=C\c1c(Cl)cc(C(=O)Nc2nc(-c3cccc(CCC(C)(C)C)c3F)c(N3CCOCC3)s2)cc1Cl)C(=O)O
• InChI: InChI=1S/C30H32Cl2FN3O4S/c1-17(28(38)39)14-21-22(31)15-19(16-23(21)32)26(37)35-29-34-25(27(41-29)36-10-12-40-13-11-36)20-7-5-6-18(24(20)33)8-9-30(2,3)4/h5-7,14-16H,8-13H2,1-4H3,(H,38,39)(H,34,35,37)/b17-14+
• InChIKey: VEBRJFFKRGREMG-SAPNQHFASA-N
• XLogP: 7.81
• TPSA: 91.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.57
LogP ≤ 5	7.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2,6-dichloro-4-[[4-[3-(3,3-dimethylbutyl)-2-fluorophenyl]-5-morpholin-4-yl-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid?

The IUPAC name of (E)-3-[2,6-dichloro-4-[[4-[3-(3,3-dimethylbutyl)-2-fluorophenyl]-5-morpholin-4-yl-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid (CID 23119107) is (E)-3-[2,6-dichloro-4-[[4-[3-(3,3-dimethylbutyl)-2-fluorophenyl]-5-morpholin-4-yl-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid.

What is the SMILES notation for (E)-3-[2,6-dichloro-4-[[4-[3-(3,3-dimethylbutyl)-2-fluorophenyl]-5-morpholin-4-yl-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid?

The canonical SMILES for (E)-3-[2,6-dichloro-4-[[4-[3-(3,3-dimethylbutyl)-2-fluorophenyl]-5-morpholin-4-yl-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid is C/C(=C\c1c(Cl)cc(C(=O)Nc2nc(-c3cccc(CCC(C)(C)C)c3F)c(N3CCOCC3)s2)cc1Cl)C(=O)O.

What is the InChIKey of (E)-3-[2,6-dichloro-4-[[4-[3-(3,3-dimethylbutyl)-2-fluorophenyl]-5-morpholin-4-yl-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid?

The InChIKey is VEBRJFFKRGREMG-SAPNQHFASA-N. The full InChI is InChI=1S/C30H32Cl2FN3O4S/c1-17(28(38)39)14-21-22(31)15-19(16-23(21)32)26(37)35-29-34-25(27(41-29)36-10-12-40-13-11-36)20-7-5-6-18(24(20)33)8-9-30(2,3)4/h5-7,14-16H,8-13H2,1-4H3,(H,38,39)(H,34,35,37)/b17-14+.

What are the key properties of (E)-3-[2,6-dichloro-4-[[4-[3-(3,3-dimethylbutyl)-2-fluorophenyl]-5-morpholin-4-yl-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid?

(E)-3-[2,6-dichloro-4-[[4-[3-(3,3-dimethylbutyl)-2-fluorophenyl]-5-morpholin-4-yl-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid has a molecular weight of 620.57 g/mol, XLogP of 7.81, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[2,6-dichloro-4-[[4-[3-(3,3-dimethylbutyl)-2-fluorophenyl]-5-morpholin-4-yl-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid is sourced from PubChem (CID 23119107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).