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

C26H31N3O6S2 — CID 98191932

About tert-butyl N-[(2R)-1-[[(3aS,6aR)-3-(3-methoxyphenyl)-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-[[(3aS,6aR)-3-(3-methoxyphenyl)-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 98191932) has the molecular formula C26H31N3O6S2 and a molecular weight of 545.68 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-[[(3aS,6aR)-3-(3-methoxyphenyl)-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-[[(3aS,6aR)-3-(3-methoxyphenyl)-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: 98191932
• Molecular Formula: C26H31N3O6S2
• Molecular Weight: 545.68 g/mol
• Exact Mass: 545.17
• IUPAC Name: tert-butyl N-[(2R)-1-[[(3aS,6aR)-3-(3-methoxyphenyl)-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: COc1cccc(N2/C(=N/C(=O)[C@@H](Cc3ccccc3)NC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)c1
• InChI: InChI=1S/C26H31N3O6S2/c1-26(2,3)35-25(31)27-20(13-17-9-6-5-7-10-17)23(30)28-24-29(18-11-8-12-19(14-18)34-4)21-15-37(32,33)16-22(21)36-24/h5-12,14,20-22H,13,15-16H2,1-4H3,(H,27,31)/b28-24-/t20-,21+,22+/m1/s1
• InChIKey: CILOJGNIQSNGOS-VDSCXGAXSA-N
• XLogP: 3.43
• TPSA: 114.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.68
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-[[(3aS,6aR)-3-(3-methoxyphenyl)-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-[[(3aS,6aR)-3-(3-methoxyphenyl)-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 98191932) is tert-butyl N-[(2R)-1-[[(3aS,6aR)-3-(3-methoxyphenyl)-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-[[(3aS,6aR)-3-(3-methoxyphenyl)-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-[[(3aS,6aR)-3-(3-methoxyphenyl)-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 COc1cccc(N2/C(=N/C(=O)[C@@H](Cc3ccccc3)NC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)c1.

What is the InChIKey of tert-butyl N-[(2R)-1-[[(3aS,6aR)-3-(3-methoxyphenyl)-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 CILOJGNIQSNGOS-VDSCXGAXSA-N. The full InChI is InChI=1S/C26H31N3O6S2/c1-26(2,3)35-25(31)27-20(13-17-9-6-5-7-10-17)23(30)28-24-29(18-11-8-12-19(14-18)34-4)21-15-37(32,33)16-22(21)36-24/h5-12,14,20-22H,13,15-16H2,1-4H3,(H,27,31)/b28-24-/t20-,21+,22+/m1/s1.

What are the key properties of tert-butyl N-[(2R)-1-[[(3aS,6aR)-3-(3-methoxyphenyl)-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-[[(3aS,6aR)-3-(3-methoxyphenyl)-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 545.68 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2R)-1-[[(3aS,6aR)-3-(3-methoxyphenyl)-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 98191932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).