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

C27H28F2N2O5S — CID 23119459

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

(E)-3-[2,6-difluoro-4-[[4-[2-methoxy-3-(3-methylbutoxymethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid (PubChem CID 23119459) has the molecular formula C27H28F2N2O5S and a molecular weight of 530.59 g/mol. Its IUPAC name is (E)-3-[2,6-difluoro-4-[[4-[2-methoxy-3-(3-methylbutoxymethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[2,6-difluoro-4-[[4-[2-methoxy-3-(3-methylbutoxymethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid
• PubChem CID: 23119459
• Molecular Formula: C27H28F2N2O5S
• Molecular Weight: 530.59 g/mol
• Exact Mass: 530.17
• IUPAC Name: (E)-3-[2,6-difluoro-4-[[4-[2-methoxy-3-(3-methylbutoxymethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid
• SMILES: COc1c(COCCC(C)C)cccc1-c1csc(NC(=O)c2cc(F)c(/C=C(\C)C(=O)O)c(F)c2)n1
• InChI: InChI=1S/C27H28F2N2O5S/c1-15(2)8-9-36-13-17-6-5-7-19(24(17)35-4)23-14-37-27(30-23)31-25(32)18-11-21(28)20(22(29)12-18)10-16(3)26(33)34/h5-7,10-12,14-15H,8-9,13H2,1-4H3,(H,33,34)(H,30,31,32)/b16-10+
• InChIKey: WILKRIRNXRUQIY-MHWRWJLKSA-N
• XLogP: 6.40
• TPSA: 97.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.59
LogP ≤ 5	6.40
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-[2-methoxy-3-(3-methylbutoxymethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid?

The IUPAC name of (E)-3-[2,6-difluoro-4-[[4-[2-methoxy-3-(3-methylbutoxymethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid (CID 23119459) is (E)-3-[2,6-difluoro-4-[[4-[2-methoxy-3-(3-methylbutoxymethyl)phenyl]-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-[2-methoxy-3-(3-methylbutoxymethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid?

The canonical SMILES for (E)-3-[2,6-difluoro-4-[[4-[2-methoxy-3-(3-methylbutoxymethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid is COc1c(COCCC(C)C)cccc1-c1csc(NC(=O)c2cc(F)c(/C=C(\C)C(=O)O)c(F)c2)n1.

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

The InChIKey is WILKRIRNXRUQIY-MHWRWJLKSA-N. The full InChI is InChI=1S/C27H28F2N2O5S/c1-15(2)8-9-36-13-17-6-5-7-19(24(17)35-4)23-14-37-27(30-23)31-25(32)18-11-21(28)20(22(29)12-18)10-16(3)26(33)34/h5-7,10-12,14-15H,8-9,13H2,1-4H3,(H,33,34)(H,30,31,32)/b16-10+.

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

(E)-3-[2,6-difluoro-4-[[4-[2-methoxy-3-(3-methylbutoxymethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid has a molecular weight of 530.59 g/mol, XLogP of 6.40, 11 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-[2-methoxy-3-(3-methylbutoxymethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid is sourced from PubChem (CID 23119459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).