diethyl (2Z,7R)-5-amino-7-(4-bromophenyl)-2-[(4-bromophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate

C26H22Br2N2O5S — CID 92907443

About diethyl (2Z,7R)-5-amino-7-(4-bromophenyl)-2-[(4-bromophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate

diethyl (2Z,7R)-5-amino-7-(4-bromophenyl)-2-[(4-bromophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate (PubChem CID 92907443) has the molecular formula C26H22Br2N2O5S and a molecular weight of 634.35 g/mol. Its IUPAC name is diethyl (2Z,7R)-5-amino-7-(4-bromophenyl)-2-[(4-bromophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate.

Molecular Properties

• Compound Name: diethyl (2Z,7R)-5-amino-7-(4-bromophenyl)-2-[(4-bromophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate
• PubChem CID: 92907443
• Molecular Formula: C26H22Br2N2O5S
• Molecular Weight: 634.35 g/mol
• Exact Mass: 631.96
• IUPAC Name: diethyl (2Z,7R)-5-amino-7-(4-bromophenyl)-2-[(4-bromophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate
• SMILES: CCOC(=O)C1=C(N)n2c(s/c(=C\c3ccc(Br)cc3)c2=O)=C(C(=O)OCC)[C@@H]1c1ccc(Br)cc1
• InChI: InChI=1S/C26H22Br2N2O5S/c1-3-34-25(32)20-19(15-7-11-17(28)12-8-15)21(26(33)35-4-2)24-30(22(20)29)23(31)18(36-24)13-14-5-9-16(27)10-6-14/h5-13,19H,3-4,29H2,1-2H3/b18-13-/t19-/m1/s1
• InChIKey: NFYDNBABJOZHST-CWDSQJGSSA-N
• XLogP: 3.47
• TPSA: 100.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	634.35
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of diethyl (2Z,7R)-5-amino-7-(4-bromophenyl)-2-[(4-bromophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate?

The IUPAC name of diethyl (2Z,7R)-5-amino-7-(4-bromophenyl)-2-[(4-bromophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate (CID 92907443) is diethyl (2Z,7R)-5-amino-7-(4-bromophenyl)-2-[(4-bromophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate.

What is the SMILES notation for diethyl (2Z,7R)-5-amino-7-(4-bromophenyl)-2-[(4-bromophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate?

The canonical SMILES for diethyl (2Z,7R)-5-amino-7-(4-bromophenyl)-2-[(4-bromophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate is CCOC(=O)C1=C(N)n2c(s/c(=C\c3ccc(Br)cc3)c2=O)=C(C(=O)OCC)[C@@H]1c1ccc(Br)cc1.

What is the InChIKey of diethyl (2Z,7R)-5-amino-7-(4-bromophenyl)-2-[(4-bromophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate?

The InChIKey is NFYDNBABJOZHST-CWDSQJGSSA-N. The full InChI is InChI=1S/C26H22Br2N2O5S/c1-3-34-25(32)20-19(15-7-11-17(28)12-8-15)21(26(33)35-4-2)24-30(22(20)29)23(31)18(36-24)13-14-5-9-16(27)10-6-14/h5-13,19H,3-4,29H2,1-2H3/b18-13-/t19-/m1/s1.

What are the key properties of diethyl (2Z,7R)-5-amino-7-(4-bromophenyl)-2-[(4-bromophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate?

diethyl (2Z,7R)-5-amino-7-(4-bromophenyl)-2-[(4-bromophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate has a molecular weight of 634.35 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl (2Z,7R)-5-amino-7-(4-bromophenyl)-2-[(4-bromophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate is sourced from PubChem (CID 92907443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).