(E)-3-[2,6-difluoro-4-[[4-[3-(heptoxymethyl)-2-methoxyphenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid

C29H32F2N2O5S — CID 23119265

About (E)-3-[2,6-difluoro-4-[[4-[3-(heptoxymethyl)-2-methoxyphenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid

(E)-3-[2,6-difluoro-4-[[4-[3-(heptoxymethyl)-2-methoxyphenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid (PubChem CID 23119265) has the molecular formula C29H32F2N2O5S and a molecular weight of 558.65 g/mol. Its IUPAC name is (E)-3-[2,6-difluoro-4-[[4-[3-(heptoxymethyl)-2-methoxyphenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[2,6-difluoro-4-[[4-[3-(heptoxymethyl)-2-methoxyphenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid
• PubChem CID: 23119265
• Molecular Formula: C29H32F2N2O5S
• Molecular Weight: 558.65 g/mol
• Exact Mass: 558.20
• IUPAC Name: (E)-3-[2,6-difluoro-4-[[4-[3-(heptoxymethyl)-2-methoxyphenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid
• SMILES: CCCCCCCOCc1cccc(-c2csc(NC(=O)c3cc(F)c(/C=C(\C)C(=O)O)c(F)c3)n2)c1OC
• InChI: InChI=1S/C29H32F2N2O5S/c1-4-5-6-7-8-12-38-16-19-10-9-11-21(26(19)37-3)25-17-39-29(32-25)33-27(34)20-14-23(30)22(24(31)15-20)13-18(2)28(35)36/h9-11,13-15,17H,4-8,12,16H2,1-3H3,(H,35,36)(H,32,33,34)/b18-13+
• InChIKey: VHIOMQJITZKNKO-QGOAFFKASA-N
• XLogP: 7.32
• TPSA: 97.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.65
LogP ≤ 5	7.32
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-[2,6-difluoro-4-[[4-[3-(heptoxymethyl)-2-methoxyphenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid?

The IUPAC name of (E)-3-[2,6-difluoro-4-[[4-[3-(heptoxymethyl)-2-methoxyphenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid (CID 23119265) is (E)-3-[2,6-difluoro-4-[[4-[3-(heptoxymethyl)-2-methoxyphenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid.

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

The canonical SMILES for (E)-3-[2,6-difluoro-4-[[4-[3-(heptoxymethyl)-2-methoxyphenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid is CCCCCCCOCc1cccc(-c2csc(NC(=O)c3cc(F)c(/C=C(\C)C(=O)O)c(F)c3)n2)c1OC.

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

The InChIKey is VHIOMQJITZKNKO-QGOAFFKASA-N. The full InChI is InChI=1S/C29H32F2N2O5S/c1-4-5-6-7-8-12-38-16-19-10-9-11-21(26(19)37-3)25-17-39-29(32-25)33-27(34)20-14-23(30)22(24(31)15-20)13-18(2)28(35)36/h9-11,13-15,17H,4-8,12,16H2,1-3H3,(H,35,36)(H,32,33,34)/b18-13+.

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

(E)-3-[2,6-difluoro-4-[[4-[3-(heptoxymethyl)-2-methoxyphenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid has a molecular weight of 558.65 g/mol, XLogP of 7.32, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[2,6-difluoro-4-[[4-[3-(heptoxymethyl)-2-methoxyphenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid is sourced from PubChem (CID 23119265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).