tert-butyl N-[2-[[3-(2-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-2-oxoethyl]carbamate

C19H25N3O6S2 — CID 43837941

About tert-butyl N-[2-[[3-(2-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-2-oxoethyl]carbamate

tert-butyl N-[2-[[3-(2-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-2-oxoethyl]carbamate (PubChem CID 43837941) has the molecular formula C19H25N3O6S2 and a molecular weight of 455.56 g/mol. Its IUPAC name is tert-butyl N-[2-[[3-(2-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[3-(2-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-2-oxoethyl]carbamate
• PubChem CID: 43837941
• Molecular Formula: C19H25N3O6S2
• Molecular Weight: 455.56 g/mol
• Exact Mass: 455.12
• IUPAC Name: tert-butyl N-[2-[[3-(2-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-2-oxoethyl]carbamate
• SMILES: COc1ccccc1N1/C(=N/C(=O)CNC(=O)OC(C)(C)C)SC2CS(=O)(=O)CC21
• InChI: InChI=1S/C19H25N3O6S2/c1-19(2,3)28-18(24)20-9-16(23)21-17-22(12-7-5-6-8-14(12)27-4)13-10-30(25,26)11-15(13)29-17/h5-8,13,15H,9-11H2,1-4H3,(H,20,24)/b21-17-
• InChIKey: GISIKHAXFNYUDL-FXBPSFAMSA-N
• XLogP: 1.82
• TPSA: 114.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.56
LogP ≤ 5	1.82
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-[2-[[3-(2-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-2-oxoethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[[3-(2-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-2-oxoethyl]carbamate (CID 43837941) is tert-butyl N-[2-[[3-(2-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-2-oxoethyl]carbamate.

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

The canonical SMILES for tert-butyl N-[2-[[3-(2-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-2-oxoethyl]carbamate is COc1ccccc1N1/C(=N/C(=O)CNC(=O)OC(C)(C)C)SC2CS(=O)(=O)CC21.

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

The InChIKey is GISIKHAXFNYUDL-FXBPSFAMSA-N. The full InChI is InChI=1S/C19H25N3O6S2/c1-19(2,3)28-18(24)20-9-16(23)21-17-22(12-7-5-6-8-14(12)27-4)13-10-30(25,26)11-15(13)29-17/h5-8,13,15H,9-11H2,1-4H3,(H,20,24)/b21-17-.

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

tert-butyl N-[2-[[3-(2-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-2-oxoethyl]carbamate has a molecular weight of 455.56 g/mol, XLogP of 1.82, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[[3-(2-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-2-oxoethyl]carbamate is sourced from PubChem (CID 43837941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).