tert-butyl N-[(2R)-1-[[(3aR,6aS)-3-(2,4-difluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

C25H27F2N3O5S2 — CID 124765038

About tert-butyl N-[(2R)-1-[[(3aR,6aS)-3-(2,4-difluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

tert-butyl N-[(2R)-1-[[(3aR,6aS)-3-(2,4-difluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 124765038) has the molecular formula C25H27F2N3O5S2 and a molecular weight of 551.64 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-[[(3aR,6aS)-3-(2,4-difluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2R)-1-[[(3aR,6aS)-3-(2,4-difluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
• PubChem CID: 124765038
• Molecular Formula: C25H27F2N3O5S2
• Molecular Weight: 551.64 g/mol
• Exact Mass: 551.14
• IUPAC Name: tert-butyl N-[(2R)-1-[[(3aR,6aS)-3-(2,4-difluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
• SMILES: CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1F
• InChI: InChI=1S/C25H27F2N3O5S2/c1-25(2,3)35-24(32)28-18(11-15-7-5-4-6-8-15)22(31)29-23-30(19-10-9-16(26)12-17(19)27)20-13-37(33,34)14-21(20)36-23/h4-10,12,18,20-21H,11,13-14H2,1-3H3,(H,28,32)/b29-23-/t18-,20-,21-/m1/s1
• InChIKey: SMEGQQIPGZRGHD-WCODETPYSA-N
• XLogP: 3.70
• TPSA: 105.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.64
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-[[(3aR,6aS)-3-(2,4-difluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2R)-1-[[(3aR,6aS)-3-(2,4-difluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 124765038) is tert-butyl N-[(2R)-1-[[(3aR,6aS)-3-(2,4-difluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2R)-1-[[(3aR,6aS)-3-(2,4-difluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2R)-1-[[(3aR,6aS)-3-(2,4-difluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1F.

What is the InChIKey of tert-butyl N-[(2R)-1-[[(3aR,6aS)-3-(2,4-difluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The InChIKey is SMEGQQIPGZRGHD-WCODETPYSA-N. The full InChI is InChI=1S/C25H27F2N3O5S2/c1-25(2,3)35-24(32)28-18(11-15-7-5-4-6-8-15)22(31)29-23-30(19-10-9-16(26)12-17(19)27)20-13-37(33,34)14-21(20)36-23/h4-10,12,18,20-21H,11,13-14H2,1-3H3,(H,28,32)/b29-23-/t18-,20-,21-/m1/s1.

What are the key properties of tert-butyl N-[(2R)-1-[[(3aR,6aS)-3-(2,4-difluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

tert-butyl N-[(2R)-1-[[(3aR,6aS)-3-(2,4-difluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 551.64 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2R)-1-[[(3aR,6aS)-3-(2,4-difluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 124765038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).