tert-butyl 5,6-difluoro-3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]-1,3-thiazole-2-carbonyl]indole-1-carboxylate

C23H24F2N4O6S — CID 151393324

About tert-butyl 5,6-difluoro-3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]-1,3-thiazole-2-carbonyl]indole-1-carboxylate

tert-butyl 5,6-difluoro-3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]-1,3-thiazole-2-carbonyl]indole-1-carboxylate (PubChem CID 151393324) has the molecular formula C23H24F2N4O6S and a molecular weight of 522.53 g/mol. Its IUPAC name is tert-butyl 5,6-difluoro-3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]-1,3-thiazole-2-carbonyl]indole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 5,6-difluoro-3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]-1,3-thiazole-2-carbonyl]indole-1-carboxylate
• PubChem CID: 151393324
• Molecular Formula: C23H24F2N4O6S
• Molecular Weight: 522.53 g/mol
• Exact Mass: 522.14
• IUPAC Name: tert-butyl 5,6-difluoro-3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]-1,3-thiazole-2-carbonyl]indole-1-carboxylate
• SMILES: CC(C)(C)OC(=O)NNC(=O)c1csc(C(=O)c2cn(C(=O)OC(C)(C)C)c3cc(F)c(F)cc23)n1
• InChI: InChI=1S/C23H24F2N4O6S/c1-22(2,3)34-20(32)28-27-18(31)15-10-36-19(26-15)17(30)12-9-29(21(33)35-23(4,5)6)16-8-14(25)13(24)7-11(12)16/h7-10H,1-6H3,(H,27,31)(H,28,32)
• InChIKey: OUXLKWVLKHOSBM-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 128.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.53
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5,6-difluoro-3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]-1,3-thiazole-2-carbonyl]indole-1-carboxylate?

The IUPAC name of tert-butyl 5,6-difluoro-3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]-1,3-thiazole-2-carbonyl]indole-1-carboxylate (CID 151393324) is tert-butyl 5,6-difluoro-3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]-1,3-thiazole-2-carbonyl]indole-1-carboxylate.

What is the SMILES notation for tert-butyl 5,6-difluoro-3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]-1,3-thiazole-2-carbonyl]indole-1-carboxylate?

The canonical SMILES for tert-butyl 5,6-difluoro-3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]-1,3-thiazole-2-carbonyl]indole-1-carboxylate is CC(C)(C)OC(=O)NNC(=O)c1csc(C(=O)c2cn(C(=O)OC(C)(C)C)c3cc(F)c(F)cc23)n1.

What is the InChIKey of tert-butyl 5,6-difluoro-3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]-1,3-thiazole-2-carbonyl]indole-1-carboxylate?

The InChIKey is OUXLKWVLKHOSBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F2N4O6S/c1-22(2,3)34-20(32)28-27-18(31)15-10-36-19(26-15)17(30)12-9-29(21(33)35-23(4,5)6)16-8-14(25)13(24)7-11(12)16/h7-10H,1-6H3,(H,27,31)(H,28,32).

What are the key properties of tert-butyl 5,6-difluoro-3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]-1,3-thiazole-2-carbonyl]indole-1-carboxylate?

tert-butyl 5,6-difluoro-3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]-1,3-thiazole-2-carbonyl]indole-1-carboxylate has a molecular weight of 522.53 g/mol, XLogP of 4.56, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5,6-difluoro-3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]-1,3-thiazole-2-carbonyl]indole-1-carboxylate is sourced from PubChem (CID 151393324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).