ethyl (2E)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-3-oxo-7-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C28H22N2O5S2 — CID 19574809

About ethyl (2E)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-3-oxo-7-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2E)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-3-oxo-7-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 19574809) has the molecular formula C28H22N2O5S2 and a molecular weight of 530.63 g/mol. Its IUPAC name is ethyl (2E)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-3-oxo-7-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-3-oxo-7-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 19574809
• Molecular Formula: C28H22N2O5S2
• Molecular Weight: 530.63 g/mol
• Exact Mass: 530.10
• IUPAC Name: ethyl (2E)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-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/c3ccc4c(c3)OCCO4)c(=O)n2C1c1cccs1
• InChI: InChI=1S/C28H22N2O5S2/c1-2-33-27(32)23-24(18-7-4-3-5-8-18)29-28-30(25(23)21-9-6-14-36-21)26(31)22(37-28)16-17-10-11-19-20(15-17)35-13-12-34-19/h3-11,14-16,25H,2,12-13H2,1H3/b22-16+
• InChIKey: KVZGZTGPRGHDQC-CJLVFECKSA-N
• XLogP: 3.77
• 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	530.63
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-3-oxo-7-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2E)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-3-oxo-7-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 19574809) is ethyl (2E)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-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 (2E)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-3-oxo-7-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2E)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-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/c3ccc4c(c3)OCCO4)c(=O)n2C1c1cccs1.

What is the InChIKey of ethyl (2E)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-3-oxo-7-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is KVZGZTGPRGHDQC-CJLVFECKSA-N. The full InChI is InChI=1S/C28H22N2O5S2/c1-2-33-27(32)23-24(18-7-4-3-5-8-18)29-28-30(25(23)21-9-6-14-36-21)26(31)22(37-28)16-17-10-11-19-20(15-17)35-13-12-34-19/h3-11,14-16,25H,2,12-13H2,1H3/b22-16+.

What are the key properties of ethyl (2E)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-3-oxo-7-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (2E)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-3-oxo-7-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 530.63 g/mol, XLogP of 3.77, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-3-oxo-7-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 19574809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).