ethyl (2Z)-2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-3-oxo-7-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C27H19BrN2O5S2 — CID 21234501

About ethyl (2Z)-2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-3-oxo-7-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z)-2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-3-oxo-7-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 21234501) has the molecular formula C27H19BrN2O5S2 and a molecular weight of 595.50 g/mol. Its IUPAC name is ethyl (2Z)-2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-3-oxo-7-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z)-2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-3-oxo-7-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 21234501
• Molecular Formula: C27H19BrN2O5S2
• Molecular Weight: 595.50 g/mol
• Exact Mass: 593.99
• IUPAC Name: ethyl (2Z)-2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-3-oxo-7-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc4c(cc3Br)OCO4)c(=O)n2C1c1cccs1
• InChI: InChI=1S/C27H19BrN2O5S2/c1-2-33-26(32)22-23(15-7-4-3-5-8-15)29-27-30(24(22)20-9-6-10-36-20)25(31)21(37-27)12-16-11-18-19(13-17(16)28)35-14-34-18/h3-13,24H,2,14H2,1H3/b21-12-
• InChIKey: VNMOZCOADLRPSW-MTJSOVHGSA-N
• XLogP: 4.49
• TPSA: 79.12 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.50
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-3-oxo-7-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2Z)-2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-3-oxo-7-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 21234501) is ethyl (2Z)-2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-3-oxo-7-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2Z)-2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-3-oxo-7-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2Z)-2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-3-oxo-7-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc4c(cc3Br)OCO4)c(=O)n2C1c1cccs1.

What is the InChIKey of ethyl (2Z)-2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-3-oxo-7-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is VNMOZCOADLRPSW-MTJSOVHGSA-N. The full InChI is InChI=1S/C27H19BrN2O5S2/c1-2-33-26(32)22-23(15-7-4-3-5-8-15)29-27-30(24(22)20-9-6-10-36-20)25(31)21(37-27)12-16-11-18-19(13-17(16)28)35-14-34-18/h3-13,24H,2,14H2,1H3/b21-12-.

What are the key properties of ethyl (2Z)-2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-3-oxo-7-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (2Z)-2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-3-oxo-7-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 595.50 g/mol, XLogP of 4.49, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z)-2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-3-oxo-7-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 21234501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).