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

C29H36BrN3O7S2 — CID 99676885

About tert-butyl N-[(2R)-1-[[(3aS,6aR)-3-(2-bromo-4,5-diethoxyphenyl)-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-(2-bromo-4,5-diethoxyphenyl)-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 99676885) has the molecular formula C29H36BrN3O7S2 and a molecular weight of 682.66 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-[[(3aS,6aR)-3-(2-bromo-4,5-diethoxyphenyl)-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-(2-bromo-4,5-diethoxyphenyl)-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: 99676885
• Molecular Formula: C29H36BrN3O7S2
• Molecular Weight: 682.66 g/mol
• Exact Mass: 681.12
• IUPAC Name: tert-butyl N-[(2R)-1-[[(3aS,6aR)-3-(2-bromo-4,5-diethoxyphenyl)-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: CCOc1cc(Br)c(N2/C(=N/C(=O)[C@@H](Cc3ccccc3)NC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1OCC
• InChI: InChI=1S/C29H36BrN3O7S2/c1-6-38-23-14-19(30)21(15-24(23)39-7-2)33-22-16-42(36,37)17-25(22)41-27(33)32-26(34)20(13-18-11-9-8-10-12-18)31-28(35)40-29(3,4)5/h8-12,14-15,20,22,25H,6-7,13,16-17H2,1-5H3,(H,31,35)/b32-27-/t20-,22+,25+/m1/s1
• InChIKey: MDTXSEUMNYDRFO-SYRASQBMSA-N
• XLogP: 4.98
• TPSA: 123.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	682.66
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-(2-bromo-4,5-diethoxyphenyl)-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-(2-bromo-4,5-diethoxyphenyl)-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 99676885) is tert-butyl N-[(2R)-1-[[(3aS,6aR)-3-(2-bromo-4,5-diethoxyphenyl)-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-(2-bromo-4,5-diethoxyphenyl)-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-(2-bromo-4,5-diethoxyphenyl)-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 CCOc1cc(Br)c(N2/C(=N/C(=O)[C@@H](Cc3ccccc3)NC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1OCC.

What is the InChIKey of tert-butyl N-[(2R)-1-[[(3aS,6aR)-3-(2-bromo-4,5-diethoxyphenyl)-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 MDTXSEUMNYDRFO-SYRASQBMSA-N. The full InChI is InChI=1S/C29H36BrN3O7S2/c1-6-38-23-14-19(30)21(15-24(23)39-7-2)33-22-16-42(36,37)17-25(22)41-27(33)32-26(34)20(13-18-11-9-8-10-12-18)31-28(35)40-29(3,4)5/h8-12,14-15,20,22,25H,6-7,13,16-17H2,1-5H3,(H,31,35)/b32-27-/t20-,22+,25+/m1/s1.

What are the key properties of tert-butyl N-[(2R)-1-[[(3aS,6aR)-3-(2-bromo-4,5-diethoxyphenyl)-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-(2-bromo-4,5-diethoxyphenyl)-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 682.66 g/mol, XLogP of 4.98, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2R)-1-[[(3aS,6aR)-3-(2-bromo-4,5-diethoxyphenyl)-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 99676885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).