3-[2,6-dichloro-4-[[4-[3-[3-(2,2-dimethylpropoxy)propyl]-2-fluorophenyl]-5-methoxy-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid

C29H31Cl2FN2O5S — CID 74018351

About 3-[2,6-dichloro-4-[[4-[3-[3-(2,2-dimethylpropoxy)propyl]-2-fluorophenyl]-5-methoxy-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid

3-[2,6-dichloro-4-[[4-[3-[3-(2,2-dimethylpropoxy)propyl]-2-fluorophenyl]-5-methoxy-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid (PubChem CID 74018351) has the molecular formula C29H31Cl2FN2O5S and a molecular weight of 609.55 g/mol. Its IUPAC name is 3-[2,6-dichloro-4-[[4-[3-[3-(2,2-dimethylpropoxy)propyl]-2-fluorophenyl]-5-methoxy-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid.

Molecular Properties

• Compound Name: 3-[2,6-dichloro-4-[[4-[3-[3-(2,2-dimethylpropoxy)propyl]-2-fluorophenyl]-5-methoxy-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid
• PubChem CID: 74018351
• Molecular Formula: C29H31Cl2FN2O5S
• Molecular Weight: 609.55 g/mol
• Exact Mass: 608.13
• IUPAC Name: 3-[2,6-dichloro-4-[[4-[3-[3-(2,2-dimethylpropoxy)propyl]-2-fluorophenyl]-5-methoxy-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid
• SMILES: COc1sc(NC(=O)c2cc(Cl)c(C=C(C)C(=O)O)c(Cl)c2)nc1-c1cccc(CCCOCC(C)(C)C)c1F
• InChI: InChI=1S/C29H31Cl2FN2O5S/c1-16(26(36)37)12-20-21(30)13-18(14-22(20)31)25(35)34-28-33-24(27(38-5)40-28)19-10-6-8-17(23(19)32)9-7-11-39-15-29(2,3)4/h6,8,10,12-14H,7,9,11,15H2,1-5H3,(H,36,37)(H,33,34,35)
• InChIKey: NXHQQWIHGPXBGW-UHFFFAOYSA-N
• XLogP: 8.00
• TPSA: 97.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.55
LogP ≤ 5	8.00
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 3-[2,6-dichloro-4-[[4-[3-[3-(2,2-dimethylpropoxy)propyl]-2-fluorophenyl]-5-methoxy-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid?

The IUPAC name of 3-[2,6-dichloro-4-[[4-[3-[3-(2,2-dimethylpropoxy)propyl]-2-fluorophenyl]-5-methoxy-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid (CID 74018351) is 3-[2,6-dichloro-4-[[4-[3-[3-(2,2-dimethylpropoxy)propyl]-2-fluorophenyl]-5-methoxy-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid.

What is the SMILES notation for 3-[2,6-dichloro-4-[[4-[3-[3-(2,2-dimethylpropoxy)propyl]-2-fluorophenyl]-5-methoxy-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid?

The canonical SMILES for 3-[2,6-dichloro-4-[[4-[3-[3-(2,2-dimethylpropoxy)propyl]-2-fluorophenyl]-5-methoxy-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid is COc1sc(NC(=O)c2cc(Cl)c(C=C(C)C(=O)O)c(Cl)c2)nc1-c1cccc(CCCOCC(C)(C)C)c1F.

What is the InChIKey of 3-[2,6-dichloro-4-[[4-[3-[3-(2,2-dimethylpropoxy)propyl]-2-fluorophenyl]-5-methoxy-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid?

The InChIKey is NXHQQWIHGPXBGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31Cl2FN2O5S/c1-16(26(36)37)12-20-21(30)13-18(14-22(20)31)25(35)34-28-33-24(27(38-5)40-28)19-10-6-8-17(23(19)32)9-7-11-39-15-29(2,3)4/h6,8,10,12-14H,7,9,11,15H2,1-5H3,(H,36,37)(H,33,34,35).

What are the key properties of 3-[2,6-dichloro-4-[[4-[3-[3-(2,2-dimethylpropoxy)propyl]-2-fluorophenyl]-5-methoxy-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid?

3-[2,6-dichloro-4-[[4-[3-[3-(2,2-dimethylpropoxy)propyl]-2-fluorophenyl]-5-methoxy-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid has a molecular weight of 609.55 g/mol, XLogP of 8.00, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2,6-dichloro-4-[[4-[3-[3-(2,2-dimethylpropoxy)propyl]-2-fluorophenyl]-5-methoxy-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid is sourced from PubChem (CID 74018351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).