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

C26H25Cl2FN2O4S — CID 74018157

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

3-[2,6-dichloro-4-[[4-[2-fluoro-3-(1-methoxy-2,2-dimethylpropyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid (PubChem CID 74018157) has the molecular formula C26H25Cl2FN2O4S and a molecular weight of 551.47 g/mol. Its IUPAC name is 3-[2,6-dichloro-4-[[4-[2-fluoro-3-(1-methoxy-2,2-dimethylpropyl)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-methoxy-2,2-dimethylpropyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid
• PubChem CID: 74018157
• Molecular Formula: C26H25Cl2FN2O4S
• Molecular Weight: 551.47 g/mol
• Exact Mass: 550.09
• IUPAC Name: 3-[2,6-dichloro-4-[[4-[2-fluoro-3-(1-methoxy-2,2-dimethylpropyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid
• SMILES: COC(c1cccc(-c2csc(NC(=O)c3cc(Cl)c(C=C(C)C(=O)O)c(Cl)c3)n2)c1F)C(C)(C)C
• InChI: InChI=1S/C26H25Cl2FN2O4S/c1-13(24(33)34)9-17-18(27)10-14(11-19(17)28)23(32)31-25-30-20(12-36-25)15-7-6-8-16(21(15)29)22(35-5)26(2,3)4/h6-12,22H,1-5H3,(H,33,34)(H,30,31,32)
• InChIKey: KSZJCZQLQGYCJS-UHFFFAOYSA-N
• XLogP: 7.73
• TPSA: 88.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.47
LogP ≤ 5	7.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'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-methoxy-2,2-dimethylpropyl)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-methoxy-2,2-dimethylpropyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid (CID 74018157) is 3-[2,6-dichloro-4-[[4-[2-fluoro-3-(1-methoxy-2,2-dimethylpropyl)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-methoxy-2,2-dimethylpropyl)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-methoxy-2,2-dimethylpropyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid is COC(c1cccc(-c2csc(NC(=O)c3cc(Cl)c(C=C(C)C(=O)O)c(Cl)c3)n2)c1F)C(C)(C)C.

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

The InChIKey is KSZJCZQLQGYCJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25Cl2FN2O4S/c1-13(24(33)34)9-17-18(27)10-14(11-19(17)28)23(32)31-25-30-20(12-36-25)15-7-6-8-16(21(15)29)22(35-5)26(2,3)4/h6-12,22H,1-5H3,(H,33,34)(H,30,31,32).

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

3-[2,6-dichloro-4-[[4-[2-fluoro-3-(1-methoxy-2,2-dimethylpropyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid has a molecular weight of 551.47 g/mol, XLogP of 7.73, 7 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-methoxy-2,2-dimethylpropyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid is sourced from PubChem (CID 74018157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).