3-[4-[[4-[3-(4-chlorobutoxy)-2-methoxyphenyl]-1,3-thiazol-2-yl]carbamoyl]-2,6-difluorophenyl]-2-methoxyprop-2-enoic acid

C25H23ClF2N2O6S — CID 74018454

About 3-[4-[[4-[3-(4-chlorobutoxy)-2-methoxyphenyl]-1,3-thiazol-2-yl]carbamoyl]-2,6-difluorophenyl]-2-methoxyprop-2-enoic acid

3-[4-[[4-[3-(4-chlorobutoxy)-2-methoxyphenyl]-1,3-thiazol-2-yl]carbamoyl]-2,6-difluorophenyl]-2-methoxyprop-2-enoic acid (PubChem CID 74018454) has the molecular formula C25H23ClF2N2O6S and a molecular weight of 552.98 g/mol. Its IUPAC name is 3-[4-[[4-[3-(4-chlorobutoxy)-2-methoxyphenyl]-1,3-thiazol-2-yl]carbamoyl]-2,6-difluorophenyl]-2-methoxyprop-2-enoic acid.

Molecular Properties

• Compound Name: 3-[4-[[4-[3-(4-chlorobutoxy)-2-methoxyphenyl]-1,3-thiazol-2-yl]carbamoyl]-2,6-difluorophenyl]-2-methoxyprop-2-enoic acid
• PubChem CID: 74018454
• Molecular Formula: C25H23ClF2N2O6S
• Molecular Weight: 552.98 g/mol
• Exact Mass: 552.09
• IUPAC Name: 3-[4-[[4-[3-(4-chlorobutoxy)-2-methoxyphenyl]-1,3-thiazol-2-yl]carbamoyl]-2,6-difluorophenyl]-2-methoxyprop-2-enoic acid
• SMILES: COC(=Cc1c(F)cc(C(=O)Nc2nc(-c3cccc(OCCCCCl)c3OC)cs2)cc1F)C(=O)O
• InChI: InChI=1S/C25H23ClF2N2O6S/c1-34-21(24(32)33)12-16-17(27)10-14(11-18(16)28)23(31)30-25-29-19(13-37-25)15-6-5-7-20(22(15)35-2)36-9-4-3-8-26/h5-7,10-13H,3-4,8-9H2,1-2H3,(H,32,33)(H,29,30,31)
• InChIKey: PUAKQUXNYBYQFG-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 106.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.98
LogP ≤ 5	5.82
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': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[4-[3-(4-chlorobutoxy)-2-methoxyphenyl]-1,3-thiazol-2-yl]carbamoyl]-2,6-difluorophenyl]-2-methoxyprop-2-enoic acid?

The IUPAC name of 3-[4-[[4-[3-(4-chlorobutoxy)-2-methoxyphenyl]-1,3-thiazol-2-yl]carbamoyl]-2,6-difluorophenyl]-2-methoxyprop-2-enoic acid (CID 74018454) is 3-[4-[[4-[3-(4-chlorobutoxy)-2-methoxyphenyl]-1,3-thiazol-2-yl]carbamoyl]-2,6-difluorophenyl]-2-methoxyprop-2-enoic acid.

What is the SMILES notation for 3-[4-[[4-[3-(4-chlorobutoxy)-2-methoxyphenyl]-1,3-thiazol-2-yl]carbamoyl]-2,6-difluorophenyl]-2-methoxyprop-2-enoic acid?

The canonical SMILES for 3-[4-[[4-[3-(4-chlorobutoxy)-2-methoxyphenyl]-1,3-thiazol-2-yl]carbamoyl]-2,6-difluorophenyl]-2-methoxyprop-2-enoic acid is COC(=Cc1c(F)cc(C(=O)Nc2nc(-c3cccc(OCCCCCl)c3OC)cs2)cc1F)C(=O)O.

What is the InChIKey of 3-[4-[[4-[3-(4-chlorobutoxy)-2-methoxyphenyl]-1,3-thiazol-2-yl]carbamoyl]-2,6-difluorophenyl]-2-methoxyprop-2-enoic acid?

The InChIKey is PUAKQUXNYBYQFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClF2N2O6S/c1-34-21(24(32)33)12-16-17(27)10-14(11-18(16)28)23(31)30-25-29-19(13-37-25)15-6-5-7-20(22(15)35-2)36-9-4-3-8-26/h5-7,10-13H,3-4,8-9H2,1-2H3,(H,32,33)(H,29,30,31).

What are the key properties of 3-[4-[[4-[3-(4-chlorobutoxy)-2-methoxyphenyl]-1,3-thiazol-2-yl]carbamoyl]-2,6-difluorophenyl]-2-methoxyprop-2-enoic acid?

3-[4-[[4-[3-(4-chlorobutoxy)-2-methoxyphenyl]-1,3-thiazol-2-yl]carbamoyl]-2,6-difluorophenyl]-2-methoxyprop-2-enoic acid has a molecular weight of 552.98 g/mol, XLogP of 5.82, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[4-[3-(4-chlorobutoxy)-2-methoxyphenyl]-1,3-thiazol-2-yl]carbamoyl]-2,6-difluorophenyl]-2-methoxyprop-2-enoic acid is sourced from PubChem (CID 74018454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).