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

C32H35N3O6S2 — CID 98192420

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

tert-butyl N-[(2S)-1-[[(3aR,6aR)-5,5-dioxo-3-(4-phenylmethoxyphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 98192420) has the molecular formula C32H35N3O6S2 and a molecular weight of 621.78 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(3aR,6aR)-5,5-dioxo-3-(4-phenylmethoxyphenyl)-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-[(2S)-1-[[(3aR,6aR)-5,5-dioxo-3-(4-phenylmethoxyphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
• PubChem CID: 98192420
• Molecular Formula: C32H35N3O6S2
• Molecular Weight: 621.78 g/mol
• Exact Mass: 621.20
• IUPAC Name: tert-butyl N-[(2S)-1-[[(3aR,6aR)-5,5-dioxo-3-(4-phenylmethoxyphenyl)-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(OCc2ccccc2)cc1
• InChI: InChI=1S/C32H35N3O6S2/c1-32(2,3)41-31(37)33-26(18-22-10-6-4-7-11-22)29(36)34-30-35(27-20-43(38,39)21-28(27)42-30)24-14-16-25(17-15-24)40-19-23-12-8-5-9-13-23/h4-17,26-28H,18-21H2,1-3H3,(H,33,37)/b34-30-/t26-,27+,28-/m0/s1
• InChIKey: RZVNFTKENLPACO-CUYCQIONSA-N
• XLogP: 5.00
• TPSA: 114.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.78
LogP ≤ 5	5.00
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-[(2S)-1-[[(3aR,6aR)-5,5-dioxo-3-(4-phenylmethoxyphenyl)-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-[(2S)-1-[[(3aR,6aR)-5,5-dioxo-3-(4-phenylmethoxyphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 98192420) is tert-butyl N-[(2S)-1-[[(3aR,6aR)-5,5-dioxo-3-(4-phenylmethoxyphenyl)-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-[(2S)-1-[[(3aR,6aR)-5,5-dioxo-3-(4-phenylmethoxyphenyl)-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-[(2S)-1-[[(3aR,6aR)-5,5-dioxo-3-(4-phenylmethoxyphenyl)-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(OCc2ccccc2)cc1.

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

The InChIKey is RZVNFTKENLPACO-CUYCQIONSA-N. The full InChI is InChI=1S/C32H35N3O6S2/c1-32(2,3)41-31(37)33-26(18-22-10-6-4-7-11-22)29(36)34-30-35(27-20-43(38,39)21-28(27)42-30)24-14-16-25(17-15-24)40-19-23-12-8-5-9-13-23/h4-17,26-28H,18-21H2,1-3H3,(H,33,37)/b34-30-/t26-,27+,28-/m0/s1.

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

tert-butyl N-[(2S)-1-[[(3aR,6aR)-5,5-dioxo-3-(4-phenylmethoxyphenyl)-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 621.78 g/mol, XLogP of 5.00, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[[(3aR,6aR)-5,5-dioxo-3-(4-phenylmethoxyphenyl)-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 98192420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).