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

C30H23ClN2O5S — CID 6105865

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

ethyl (2Z)-5-(4-chlorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 6105865) has the molecular formula C30H23ClN2O5S and a molecular weight of 559.04 g/mol. Its IUPAC name is ethyl (2Z)-5-(4-chlorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z)-5-(4-chlorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 6105865
• Molecular Formula: C30H23ClN2O5S
• Molecular Weight: 559.04 g/mol
• Exact Mass: 558.10
• IUPAC Name: ethyl (2Z)-5-(4-chlorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-3-oxo-7-phenyl-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)n2C1c1ccc(Cl)cc1
• InChI: InChI=1S/C30H23ClN2O5S/c1-2-36-29(35)25-26(19-6-4-3-5-7-19)32-30-33(27(25)20-9-11-21(31)12-10-20)28(34)24(39-30)17-18-8-13-22-23(16-18)38-15-14-37-22/h3-13,16-17,27H,2,14-15H2,1H3/b24-17-
• InChIKey: QREHPBPMPRKTBW-ULJHMMPZSA-N
• XLogP: 4.36
• TPSA: 79.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.04
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl (2Z)-5-(4-chlorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 6105865) is ethyl (2Z)-5-(4-chlorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2Z)-5-(4-chlorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2Z)-5-(4-chlorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-3-oxo-7-phenyl-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)n2C1c1ccc(Cl)cc1.

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

The InChIKey is QREHPBPMPRKTBW-ULJHMMPZSA-N. The full InChI is InChI=1S/C30H23ClN2O5S/c1-2-36-29(35)25-26(19-6-4-3-5-7-19)32-30-33(27(25)20-9-11-21(31)12-10-20)28(34)24(39-30)17-18-8-13-22-23(16-18)38-15-14-37-22/h3-13,16-17,27H,2,14-15H2,1H3/b24-17-.

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

ethyl (2Z)-5-(4-chlorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 559.04 g/mol, XLogP of 4.36, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z)-5-(4-chlorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 6105865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).