3-[2,6-difluoro-4-[[4-[2-methoxy-3-[2-(3-methylbutoxy)ethyl]phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methoxyprop-2-enoic acid

C28H30F2N2O6S — CID 91544220

About 3-[2,6-difluoro-4-[[4-[2-methoxy-3-[2-(3-methylbutoxy)ethyl]phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methoxyprop-2-enoic acid

3-[2,6-difluoro-4-[[4-[2-methoxy-3-[2-(3-methylbutoxy)ethyl]phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methoxyprop-2-enoic acid (PubChem CID 91544220) has the molecular formula C28H30F2N2O6S and a molecular weight of 560.62 g/mol. Its IUPAC name is 3-[2,6-difluoro-4-[[4-[2-methoxy-3-[2-(3-methylbutoxy)ethyl]phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methoxyprop-2-enoic acid.

Molecular Properties

• Compound Name: 3-[2,6-difluoro-4-[[4-[2-methoxy-3-[2-(3-methylbutoxy)ethyl]phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methoxyprop-2-enoic acid
• PubChem CID: 91544220
• Molecular Formula: C28H30F2N2O6S
• Molecular Weight: 560.62 g/mol
• Exact Mass: 560.18
• IUPAC Name: 3-[2,6-difluoro-4-[[4-[2-methoxy-3-[2-(3-methylbutoxy)ethyl]phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methoxyprop-2-enoic acid
• SMILES: COC(=Cc1c(F)cc(C(=O)Nc2nc(-c3cccc(CCOCCC(C)C)c3OC)cs2)cc1F)C(=O)O
• InChI: InChI=1S/C28H30F2N2O6S/c1-16(2)8-10-38-11-9-17-6-5-7-19(25(17)37-4)23-15-39-28(31-23)32-26(33)18-12-21(29)20(22(30)13-18)14-24(36-3)27(34)35/h5-7,12-16H,8-11H2,1-4H3,(H,34,35)(H,31,32,33)
• InChIKey: ROCRERJVYGREIK-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 106.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.62
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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 3-[2,6-difluoro-4-[[4-[2-methoxy-3-[2-(3-methylbutoxy)ethyl]phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methoxyprop-2-enoic acid?

The IUPAC name of 3-[2,6-difluoro-4-[[4-[2-methoxy-3-[2-(3-methylbutoxy)ethyl]phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methoxyprop-2-enoic acid (CID 91544220) is 3-[2,6-difluoro-4-[[4-[2-methoxy-3-[2-(3-methylbutoxy)ethyl]phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methoxyprop-2-enoic acid.

What is the SMILES notation for 3-[2,6-difluoro-4-[[4-[2-methoxy-3-[2-(3-methylbutoxy)ethyl]phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methoxyprop-2-enoic acid?

The canonical SMILES for 3-[2,6-difluoro-4-[[4-[2-methoxy-3-[2-(3-methylbutoxy)ethyl]phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methoxyprop-2-enoic acid is COC(=Cc1c(F)cc(C(=O)Nc2nc(-c3cccc(CCOCCC(C)C)c3OC)cs2)cc1F)C(=O)O.

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

The InChIKey is ROCRERJVYGREIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F2N2O6S/c1-16(2)8-10-38-11-9-17-6-5-7-19(25(17)37-4)23-15-39-28(31-23)32-26(33)18-12-21(29)20(22(30)13-18)14-24(36-3)27(34)35/h5-7,12-16H,8-11H2,1-4H3,(H,34,35)(H,31,32,33).

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

3-[2,6-difluoro-4-[[4-[2-methoxy-3-[2-(3-methylbutoxy)ethyl]phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methoxyprop-2-enoic acid has a molecular weight of 560.62 g/mol, XLogP of 6.03, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2,6-difluoro-4-[[4-[2-methoxy-3-[2-(3-methylbutoxy)ethyl]phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methoxyprop-2-enoic acid is sourced from PubChem (CID 91544220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).