3-[2,6-dichloro-4-[[4-[2-fluoro-3-(1-methoxydecyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid

C31H35Cl2FN2O4S — CID 74018349

About 3-[2,6-dichloro-4-[[4-[2-fluoro-3-(1-methoxydecyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid

3-[2,6-dichloro-4-[[4-[2-fluoro-3-(1-methoxydecyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid (PubChem CID 74018349) has the molecular formula C31H35Cl2FN2O4S and a molecular weight of 621.60 g/mol. Its IUPAC name is 3-[2,6-dichloro-4-[[4-[2-fluoro-3-(1-methoxydecyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid.

Molecular Properties

• Compound Name: 3-[2,6-dichloro-4-[[4-[2-fluoro-3-(1-methoxydecyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid
• PubChem CID: 74018349
• Molecular Formula: C31H35Cl2FN2O4S
• Molecular Weight: 621.60 g/mol
• Exact Mass: 620.17
• IUPAC Name: 3-[2,6-dichloro-4-[[4-[2-fluoro-3-(1-methoxydecyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid
• SMILES: CCCCCCCCCC(OC)c1cccc(-c2csc(NC(=O)c3cc(Cl)c(C=C(C)C(=O)O)c(Cl)c3)n2)c1F
• InChI: InChI=1S/C31H35Cl2FN2O4S/c1-4-5-6-7-8-9-10-14-27(40-3)22-13-11-12-21(28(22)34)26-18-41-31(35-26)36-29(37)20-16-24(32)23(25(33)17-20)15-19(2)30(38)39/h11-13,15-18,27H,4-10,14H2,1-3H3,(H,38,39)(H,35,36,37)
• InChIKey: KJHICKFWTAURFK-UHFFFAOYSA-N
• XLogP: 9.82
• TPSA: 88.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.60
LogP ≤ 5	9.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-[2-fluoro-3-(1-methoxydecyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid?

The IUPAC name of 3-[2,6-dichloro-4-[[4-[2-fluoro-3-(1-methoxydecyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid (CID 74018349) is 3-[2,6-dichloro-4-[[4-[2-fluoro-3-(1-methoxydecyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid.

What is the SMILES notation for 3-[2,6-dichloro-4-[[4-[2-fluoro-3-(1-methoxydecyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid?

The canonical SMILES for 3-[2,6-dichloro-4-[[4-[2-fluoro-3-(1-methoxydecyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid is CCCCCCCCCC(OC)c1cccc(-c2csc(NC(=O)c3cc(Cl)c(C=C(C)C(=O)O)c(Cl)c3)n2)c1F.

What is the InChIKey of 3-[2,6-dichloro-4-[[4-[2-fluoro-3-(1-methoxydecyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid?

The InChIKey is KJHICKFWTAURFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35Cl2FN2O4S/c1-4-5-6-7-8-9-10-14-27(40-3)22-13-11-12-21(28(22)34)26-18-41-31(35-26)36-29(37)20-16-24(32)23(25(33)17-20)15-19(2)30(38)39/h11-13,15-18,27H,4-10,14H2,1-3H3,(H,38,39)(H,35,36,37).

What are the key properties of 3-[2,6-dichloro-4-[[4-[2-fluoro-3-(1-methoxydecyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid?

3-[2,6-dichloro-4-[[4-[2-fluoro-3-(1-methoxydecyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid has a molecular weight of 621.60 g/mol, XLogP of 9.82, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2,6-dichloro-4-[[4-[2-fluoro-3-(1-methoxydecyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid is sourced from PubChem (CID 74018349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).