(E)-3-[4-[[4-[3-[(1S)-1-butoxybutyl]-2-methoxyphenyl]-1,3-thiazol-2-yl]carbamoyl]-2,6-dichlorophenyl]-2-methylprop-2-enoic acid

C29H32Cl2N2O5S — CID 87547270

About (E)-3-[4-[[4-[3-[(1S)-1-butoxybutyl]-2-methoxyphenyl]-1,3-thiazol-2-yl]carbamoyl]-2,6-dichlorophenyl]-2-methylprop-2-enoic acid

(E)-3-[4-[[4-[3-[(1S)-1-butoxybutyl]-2-methoxyphenyl]-1,3-thiazol-2-yl]carbamoyl]-2,6-dichlorophenyl]-2-methylprop-2-enoic acid (PubChem CID 87547270) has the molecular formula C29H32Cl2N2O5S and a molecular weight of 591.56 g/mol. Its IUPAC name is (E)-3-[4-[[4-[3-[(1S)-1-butoxybutyl]-2-methoxyphenyl]-1,3-thiazol-2-yl]carbamoyl]-2,6-dichlorophenyl]-2-methylprop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[4-[[4-[3-[(1S)-1-butoxybutyl]-2-methoxyphenyl]-1,3-thiazol-2-yl]carbamoyl]-2,6-dichlorophenyl]-2-methylprop-2-enoic acid
• PubChem CID: 87547270
• Molecular Formula: C29H32Cl2N2O5S
• Molecular Weight: 591.56 g/mol
• Exact Mass: 590.14
• IUPAC Name: (E)-3-[4-[[4-[3-[(1S)-1-butoxybutyl]-2-methoxyphenyl]-1,3-thiazol-2-yl]carbamoyl]-2,6-dichlorophenyl]-2-methylprop-2-enoic acid
• SMILES: CCCCO[C@@H](CCC)c1cccc(-c2csc(NC(=O)c3cc(Cl)c(/C=C(\C)C(=O)O)c(Cl)c3)n2)c1OC
• InChI: InChI=1S/C29H32Cl2N2O5S/c1-5-7-12-38-25(9-6-2)20-11-8-10-19(26(20)37-4)24-16-39-29(32-24)33-27(34)18-14-22(30)21(23(31)15-18)13-17(3)28(35)36/h8,10-11,13-16,25H,5-7,9,12H2,1-4H3,(H,35,36)(H,32,33,34)/b17-13+/t25-/m0/s1
• InChIKey: HIXHNUATLWQTGY-RFDVBBEPSA-N
• XLogP: 8.52
• TPSA: 97.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.56
LogP ≤ 5	8.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[[4-[3-[(1S)-1-butoxybutyl]-2-methoxyphenyl]-1,3-thiazol-2-yl]carbamoyl]-2,6-dichlorophenyl]-2-methylprop-2-enoic acid?

The IUPAC name of (E)-3-[4-[[4-[3-[(1S)-1-butoxybutyl]-2-methoxyphenyl]-1,3-thiazol-2-yl]carbamoyl]-2,6-dichlorophenyl]-2-methylprop-2-enoic acid (CID 87547270) is (E)-3-[4-[[4-[3-[(1S)-1-butoxybutyl]-2-methoxyphenyl]-1,3-thiazol-2-yl]carbamoyl]-2,6-dichlorophenyl]-2-methylprop-2-enoic acid.

What is the SMILES notation for (E)-3-[4-[[4-[3-[(1S)-1-butoxybutyl]-2-methoxyphenyl]-1,3-thiazol-2-yl]carbamoyl]-2,6-dichlorophenyl]-2-methylprop-2-enoic acid?

The canonical SMILES for (E)-3-[4-[[4-[3-[(1S)-1-butoxybutyl]-2-methoxyphenyl]-1,3-thiazol-2-yl]carbamoyl]-2,6-dichlorophenyl]-2-methylprop-2-enoic acid is CCCCO[C@@H](CCC)c1cccc(-c2csc(NC(=O)c3cc(Cl)c(/C=C(\C)C(=O)O)c(Cl)c3)n2)c1OC.

What is the InChIKey of (E)-3-[4-[[4-[3-[(1S)-1-butoxybutyl]-2-methoxyphenyl]-1,3-thiazol-2-yl]carbamoyl]-2,6-dichlorophenyl]-2-methylprop-2-enoic acid?

The InChIKey is HIXHNUATLWQTGY-RFDVBBEPSA-N. The full InChI is InChI=1S/C29H32Cl2N2O5S/c1-5-7-12-38-25(9-6-2)20-11-8-10-19(26(20)37-4)24-16-39-29(32-24)33-27(34)18-14-22(30)21(23(31)15-18)13-17(3)28(35)36/h8,10-11,13-16,25H,5-7,9,12H2,1-4H3,(H,35,36)(H,32,33,34)/b17-13+/t25-/m0/s1.

What are the key properties of (E)-3-[4-[[4-[3-[(1S)-1-butoxybutyl]-2-methoxyphenyl]-1,3-thiazol-2-yl]carbamoyl]-2,6-dichlorophenyl]-2-methylprop-2-enoic acid?

(E)-3-[4-[[4-[3-[(1S)-1-butoxybutyl]-2-methoxyphenyl]-1,3-thiazol-2-yl]carbamoyl]-2,6-dichlorophenyl]-2-methylprop-2-enoic acid has a molecular weight of 591.56 g/mol, XLogP of 8.52, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-[[4-[3-[(1S)-1-butoxybutyl]-2-methoxyphenyl]-1,3-thiazol-2-yl]carbamoyl]-2,6-dichlorophenyl]-2-methylprop-2-enoic acid is sourced from PubChem (CID 87547270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).