tert-butyl 2-[4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-methylanilino]acetate

C23H24F2N4O3S — CID 20590577

About tert-butyl 2-[4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-methylanilino]acetate

tert-butyl 2-[4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-methylanilino]acetate (PubChem CID 20590577) has the molecular formula C23H24F2N4O3S and a molecular weight of 474.53 g/mol. Its IUPAC name is tert-butyl 2-[4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-methylanilino]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-methylanilino]acetate
• PubChem CID: 20590577
• Molecular Formula: C23H24F2N4O3S
• Molecular Weight: 474.53 g/mol
• Exact Mass: 474.15
• IUPAC Name: tert-butyl 2-[4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-methylanilino]acetate
• SMILES: CN(CC(=O)OC(C)(C)C)c1ccc(Nc2nc(N)c(C(=O)c3c(F)cccc3F)s2)cc1
• InChI: InChI=1S/C23H24F2N4O3S/c1-23(2,3)32-17(30)12-29(4)14-10-8-13(9-11-14)27-22-28-21(26)20(33-22)19(31)18-15(24)6-5-7-16(18)25/h5-11H,12,26H2,1-4H3,(H,27,28)
• InChIKey: CYFXHRIQPSMWHN-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 97.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.53
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-methylanilino]acetate?

The IUPAC name of tert-butyl 2-[4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-methylanilino]acetate (CID 20590577) is tert-butyl 2-[4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-methylanilino]acetate.

What is the SMILES notation for tert-butyl 2-[4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-methylanilino]acetate?

The canonical SMILES for tert-butyl 2-[4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-methylanilino]acetate is CN(CC(=O)OC(C)(C)C)c1ccc(Nc2nc(N)c(C(=O)c3c(F)cccc3F)s2)cc1.

What is the InChIKey of tert-butyl 2-[4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-methylanilino]acetate?

The InChIKey is CYFXHRIQPSMWHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F2N4O3S/c1-23(2,3)32-17(30)12-29(4)14-10-8-13(9-11-14)27-22-28-21(26)20(33-22)19(31)18-15(24)6-5-7-16(18)25/h5-11H,12,26H2,1-4H3,(H,27,28).

What are the key properties of tert-butyl 2-[4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-methylanilino]acetate?

tert-butyl 2-[4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-methylanilino]acetate has a molecular weight of 474.53 g/mol, XLogP of 4.76, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-methylanilino]acetate is sourced from PubChem (CID 20590577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).