tert-butyl N-[3-[[(3aR,6aS)-3-[(4-methylphenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-3-oxopropyl]carbamate

C21H29N3O5S2 — CID 39736241

About tert-butyl N-[3-[[(3aR,6aS)-3-[(4-methylphenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-3-oxopropyl]carbamate

tert-butyl N-[3-[[(3aR,6aS)-3-[(4-methylphenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-3-oxopropyl]carbamate (PubChem CID 39736241) has the molecular formula C21H29N3O5S2 and a molecular weight of 467.61 g/mol. Its IUPAC name is tert-butyl N-[3-[[(3aR,6aS)-3-[(4-methylphenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-3-oxopropyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[[(3aR,6aS)-3-[(4-methylphenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-3-oxopropyl]carbamate
• PubChem CID: 39736241
• Molecular Formula: C21H29N3O5S2
• Molecular Weight: 467.61 g/mol
• Exact Mass: 467.15
• IUPAC Name: tert-butyl N-[3-[[(3aR,6aS)-3-[(4-methylphenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-3-oxopropyl]carbamate
• SMILES: Cc1ccc(CN2/C(=N/C(=O)CCNC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1
• InChI: InChI=1S/C21H29N3O5S2/c1-14-5-7-15(8-6-14)11-24-16-12-31(27,28)13-17(16)30-19(24)23-18(25)9-10-22-20(26)29-21(2,3)4/h5-8,16-17H,9-13H2,1-4H3,(H,22,26)/b23-19-/t16-,17-/m1/s1
• InChIKey: MFVSXGYNQYQKLY-FLZAVSTQSA-N
• XLogP: 2.51
• TPSA: 105.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.61
LogP ≤ 5	2.51
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-[3-[[(3aR,6aS)-3-[(4-methylphenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-3-oxopropyl]carbamate?

The IUPAC name of tert-butyl N-[3-[[(3aR,6aS)-3-[(4-methylphenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-3-oxopropyl]carbamate (CID 39736241) is tert-butyl N-[3-[[(3aR,6aS)-3-[(4-methylphenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-3-oxopropyl]carbamate.

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

The canonical SMILES for tert-butyl N-[3-[[(3aR,6aS)-3-[(4-methylphenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-3-oxopropyl]carbamate is Cc1ccc(CN2/C(=N/C(=O)CCNC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1.

What is the InChIKey of tert-butyl N-[3-[[(3aR,6aS)-3-[(4-methylphenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-3-oxopropyl]carbamate?

The InChIKey is MFVSXGYNQYQKLY-FLZAVSTQSA-N. The full InChI is InChI=1S/C21H29N3O5S2/c1-14-5-7-15(8-6-14)11-24-16-12-31(27,28)13-17(16)30-19(24)23-18(25)9-10-22-20(26)29-21(2,3)4/h5-8,16-17H,9-13H2,1-4H3,(H,22,26)/b23-19-/t16-,17-/m1/s1.

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

tert-butyl N-[3-[[(3aR,6aS)-3-[(4-methylphenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-3-oxopropyl]carbamate has a molecular weight of 467.61 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[[(3aR,6aS)-3-[(4-methylphenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-3-oxopropyl]carbamate is sourced from PubChem (CID 39736241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).