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

C19H23Cl2N3O5S2 — CID 39878863

About tert-butyl N-[3-[[(3aR,6aS)-3-(2,6-dichlorophenyl)-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-(2,6-dichlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-3-oxopropyl]carbamate (PubChem CID 39878863) has the molecular formula C19H23Cl2N3O5S2 and a molecular weight of 508.45 g/mol. Its IUPAC name is tert-butyl N-[3-[[(3aR,6aS)-3-(2,6-dichlorophenyl)-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-(2,6-dichlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-3-oxopropyl]carbamate
• PubChem CID: 39878863
• Molecular Formula: C19H23Cl2N3O5S2
• Molecular Weight: 508.45 g/mol
• Exact Mass: 507.05
• IUPAC Name: tert-butyl N-[3-[[(3aR,6aS)-3-(2,6-dichlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-3-oxopropyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1c(Cl)cccc1Cl
• InChI: InChI=1S/C19H23Cl2N3O5S2/c1-19(2,3)29-18(26)22-8-7-15(25)23-17-24(16-11(20)5-4-6-12(16)21)13-9-31(27,28)10-14(13)30-17/h4-6,13-14H,7-10H2,1-3H3,(H,22,26)/b23-17-/t13-,14-/m1/s1
• InChIKey: BBSQFRKKWAQRQX-GNUWIVDASA-N
• XLogP: 3.51
• TPSA: 105.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.45
LogP ≤ 5	3.51
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-(2,6-dichlorophenyl)-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-(2,6-dichlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-3-oxopropyl]carbamate (CID 39878863) is tert-butyl N-[3-[[(3aR,6aS)-3-(2,6-dichlorophenyl)-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-(2,6-dichlorophenyl)-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-(2,6-dichlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-3-oxopropyl]carbamate is CC(C)(C)OC(=O)NCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1c(Cl)cccc1Cl.

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

The InChIKey is BBSQFRKKWAQRQX-GNUWIVDASA-N. The full InChI is InChI=1S/C19H23Cl2N3O5S2/c1-19(2,3)29-18(26)22-8-7-15(25)23-17-24(16-11(20)5-4-6-12(16)21)13-9-31(27,28)10-14(13)30-17/h4-6,13-14H,7-10H2,1-3H3,(H,22,26)/b23-17-/t13-,14-/m1/s1.

What are the key properties of tert-butyl N-[3-[[(3aR,6aS)-3-(2,6-dichlorophenyl)-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-(2,6-dichlorophenyl)-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 508.45 g/mol, XLogP of 3.51, 4 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-(2,6-dichlorophenyl)-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 39878863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).