ethyl (2Z)-2-[(4-bromophenyl)methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C28H29BrN2O3S — CID 21207877

About ethyl (2Z)-2-[(4-bromophenyl)methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z)-2-[(4-bromophenyl)methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 21207877) has the molecular formula C28H29BrN2O3S and a molecular weight of 553.52 g/mol. Its IUPAC name is ethyl (2Z)-2-[(4-bromophenyl)methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z)-2-[(4-bromophenyl)methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 21207877
• Molecular Formula: C28H29BrN2O3S
• Molecular Weight: 553.52 g/mol
• Exact Mass: 552.11
• IUPAC Name: ethyl (2Z)-2-[(4-bromophenyl)methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCCC1=C(C(=O)OCC)C(c2ccc(C(C)C)cc2)n2c(s/c(=C\c3ccc(Br)cc3)c2=O)=N1
• InChI: InChI=1S/C28H29BrN2O3S/c1-5-7-22-24(27(33)34-6-2)25(20-12-10-19(11-13-20)17(3)4)31-26(32)23(35-28(31)30-22)16-18-8-14-21(29)15-9-18/h8-17,25H,5-7H2,1-4H3/b23-16-
• InChIKey: XAZQDBRJOYWLKY-KQWNVCNZSA-N
• XLogP: 5.46
• TPSA: 60.66 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.52
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-[(4-bromophenyl)methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2Z)-2-[(4-bromophenyl)methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 21207877) is ethyl (2Z)-2-[(4-bromophenyl)methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2Z)-2-[(4-bromophenyl)methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2Z)-2-[(4-bromophenyl)methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCCC1=C(C(=O)OCC)C(c2ccc(C(C)C)cc2)n2c(s/c(=C\c3ccc(Br)cc3)c2=O)=N1.

What is the InChIKey of ethyl (2Z)-2-[(4-bromophenyl)methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is XAZQDBRJOYWLKY-KQWNVCNZSA-N. The full InChI is InChI=1S/C28H29BrN2O3S/c1-5-7-22-24(27(33)34-6-2)25(20-12-10-19(11-13-20)17(3)4)31-26(32)23(35-28(31)30-22)16-18-8-14-21(29)15-9-18/h8-17,25H,5-7H2,1-4H3/b23-16-.

What are the key properties of ethyl (2Z)-2-[(4-bromophenyl)methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (2Z)-2-[(4-bromophenyl)methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 553.52 g/mol, XLogP of 5.46, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z)-2-[(4-bromophenyl)methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 21207877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).