4-bromo-2-(1,3-dioxolan-2-yl)-1,3-thiazole;4-bromo-1,3-thiazole-2-carbaldehyde;[2-(1,3-dioxolan-2-yl)-1,3-thiazol-4-yl]-trimethylstannane

C19H23Br2N3O5S3Sn — CID 162099253

About 4-bromo-2-(1,3-dioxolan-2-yl)-1,3-thiazole;4-bromo-1,3-thiazole-2-carbaldehyde;[2-(1,3-dioxolan-2-yl)-1,3-thiazol-4-yl]-trimethylstannane

4-bromo-2-(1,3-dioxolan-2-yl)-1,3-thiazole;4-bromo-1,3-thiazole-2-carbaldehyde;[2-(1,3-dioxolan-2-yl)-1,3-thiazol-4-yl]-trimethylstannane (PubChem CID 162099253) has the molecular formula C19H23Br2N3O5S3Sn and a molecular weight of 748.13 g/mol. Its IUPAC name is 4-bromo-2-(1,3-dioxolan-2-yl)-1,3-thiazole;4-bromo-1,3-thiazole-2-carbaldehyde;[2-(1,3-dioxolan-2-yl)-1,3-thiazol-4-yl]-trimethylstannane.

Molecular Properties

• Compound Name: 4-bromo-2-(1,3-dioxolan-2-yl)-1,3-thiazole;4-bromo-1,3-thiazole-2-carbaldehyde;[2-(1,3-dioxolan-2-yl)-1,3-thiazol-4-yl]-trimethylstannane
• PubChem CID: 162099253
• Molecular Formula: C19H23Br2N3O5S3Sn
• Molecular Weight: 748.13 g/mol
• Exact Mass: 746.82
• IUPAC Name: 4-bromo-2-(1,3-dioxolan-2-yl)-1,3-thiazole;4-bromo-1,3-thiazole-2-carbaldehyde;[2-(1,3-dioxolan-2-yl)-1,3-thiazol-4-yl]-trimethylstannane
• SMILES: Brc1csc(C2OCCO2)n1.C[Sn](C)(C)c1csc(C2OCCO2)n1.O=Cc1nc(Br)cs1
• InChI: InChI=1S/C6H6BrNO2S.C6H6NO2S.C4H2BrNOS.3CH3.Sn/c7-4-3-11-5(8-4)6-9-1-2-10-6;1-4-10-5(7-1)6-8-2-3-9-6;5-3-2-8-4(1-7)6-3;;;;/h3,6H,1-2H2;4,6H,2-3H2;1-2H;3*1H3
• InChIKey: ZEQWHMIAOTWCOU-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 92.66 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	748.13
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(1,3-dioxolan-2-yl)-1,3-thiazole;4-bromo-1,3-thiazole-2-carbaldehyde;[2-(1,3-dioxolan-2-yl)-1,3-thiazol-4-yl]-trimethylstannane?

The IUPAC name of 4-bromo-2-(1,3-dioxolan-2-yl)-1,3-thiazole;4-bromo-1,3-thiazole-2-carbaldehyde;[2-(1,3-dioxolan-2-yl)-1,3-thiazol-4-yl]-trimethylstannane (CID 162099253) is 4-bromo-2-(1,3-dioxolan-2-yl)-1,3-thiazole;4-bromo-1,3-thiazole-2-carbaldehyde;[2-(1,3-dioxolan-2-yl)-1,3-thiazol-4-yl]-trimethylstannane.

What is the SMILES notation for 4-bromo-2-(1,3-dioxolan-2-yl)-1,3-thiazole;4-bromo-1,3-thiazole-2-carbaldehyde;[2-(1,3-dioxolan-2-yl)-1,3-thiazol-4-yl]-trimethylstannane?

The canonical SMILES for 4-bromo-2-(1,3-dioxolan-2-yl)-1,3-thiazole;4-bromo-1,3-thiazole-2-carbaldehyde;[2-(1,3-dioxolan-2-yl)-1,3-thiazol-4-yl]-trimethylstannane is Brc1csc(C2OCCO2)n1.C[Sn](C)(C)c1csc(C2OCCO2)n1.O=Cc1nc(Br)cs1.

What is the InChIKey of 4-bromo-2-(1,3-dioxolan-2-yl)-1,3-thiazole;4-bromo-1,3-thiazole-2-carbaldehyde;[2-(1,3-dioxolan-2-yl)-1,3-thiazol-4-yl]-trimethylstannane?

The InChIKey is ZEQWHMIAOTWCOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6BrNO2S.C6H6NO2S.C4H2BrNOS.3CH3.Sn/c7-4-3-11-5(8-4)6-9-1-2-10-6;1-4-10-5(7-1)6-8-2-3-9-6;5-3-2-8-4(1-7)6-3;;;;/h3,6H,1-2H2;4,6H,2-3H2;1-2H;3*1H3;.

What are the key properties of 4-bromo-2-(1,3-dioxolan-2-yl)-1,3-thiazole;4-bromo-1,3-thiazole-2-carbaldehyde;[2-(1,3-dioxolan-2-yl)-1,3-thiazol-4-yl]-trimethylstannane?

4-bromo-2-(1,3-dioxolan-2-yl)-1,3-thiazole;4-bromo-1,3-thiazole-2-carbaldehyde;[2-(1,3-dioxolan-2-yl)-1,3-thiazol-4-yl]-trimethylstannane has a molecular weight of 748.13 g/mol, XLogP of 5.40, 4 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-2-(1,3-dioxolan-2-yl)-1,3-thiazole;4-bromo-1,3-thiazole-2-carbaldehyde;[2-(1,3-dioxolan-2-yl)-1,3-thiazol-4-yl]-trimethylstannane is sourced from PubChem (CID 162099253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).