4-bromo-N-[3-(4-bromophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]benzamide

C18H14Br2N2O3S2 — CID 4504924

About 4-bromo-N-[3-(4-bromophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]benzamide

4-bromo-N-[3-(4-bromophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]benzamide (PubChem CID 4504924) has the molecular formula C18H14Br2N2O3S2 and a molecular weight of 530.26 g/mol. Its IUPAC name is 4-bromo-N-[3-(4-bromophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]benzamide.

Molecular Properties

• Compound Name: 4-bromo-N-[3-(4-bromophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]benzamide
• PubChem CID: 4504924
• Molecular Formula: C18H14Br2N2O3S2
• Molecular Weight: 530.26 g/mol
• Exact Mass: 527.88
• IUPAC Name: 4-bromo-N-[3-(4-bromophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]benzamide
• SMILES: O=C(/N=C1\SC2CS(=O)(=O)CC2N1c1ccc(Br)cc1)c1ccc(Br)cc1
• InChI: InChI=1S/C18H14Br2N2O3S2/c19-12-3-1-11(2-4-12)17(23)21-18-22(14-7-5-13(20)6-8-14)15-9-27(24,25)10-16(15)26-18/h1-8,15-16H,9-10H2/b21-18-
• InChIKey: JETIBLPXULCUMA-UZYVYHOESA-N
• XLogP: 4.13
• TPSA: 66.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.26
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[3-(4-bromophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]benzamide?

The IUPAC name of 4-bromo-N-[3-(4-bromophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]benzamide (CID 4504924) is 4-bromo-N-[3-(4-bromophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]benzamide.

What is the SMILES notation for 4-bromo-N-[3-(4-bromophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]benzamide?

The canonical SMILES for 4-bromo-N-[3-(4-bromophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]benzamide is O=C(/N=C1\SC2CS(=O)(=O)CC2N1c1ccc(Br)cc1)c1ccc(Br)cc1.

What is the InChIKey of 4-bromo-N-[3-(4-bromophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]benzamide?

The InChIKey is JETIBLPXULCUMA-UZYVYHOESA-N. The full InChI is InChI=1S/C18H14Br2N2O3S2/c19-12-3-1-11(2-4-12)17(23)21-18-22(14-7-5-13(20)6-8-14)15-9-27(24,25)10-16(15)26-18/h1-8,15-16H,9-10H2/b21-18-.

What are the key properties of 4-bromo-N-[3-(4-bromophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]benzamide?

4-bromo-N-[3-(4-bromophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]benzamide has a molecular weight of 530.26 g/mol, XLogP of 4.13, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-N-[3-(4-bromophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]benzamide is sourced from PubChem (CID 4504924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).