ethyl (2Z)-2-[(2,3-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-5-(2-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C28H30N2O6S — CID 21213949

About ethyl (2Z)-2-[(2,3-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-5-(2-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z)-2-[(2,3-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-5-(2-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 21213949) has the molecular formula C28H30N2O6S and a molecular weight of 522.62 g/mol. Its IUPAC name is ethyl (2Z)-2-[(2,3-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-5-(2-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z)-2-[(2,3-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-5-(2-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 21213949
• Molecular Formula: C28H30N2O6S
• Molecular Weight: 522.62 g/mol
• Exact Mass: 522.18
• IUPAC Name: ethyl (2Z)-2-[(2,3-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-5-(2-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC)c3OC)c(=O)n2C1c1ccccc1OC(C)C
• InChI: InChI=1S/C28H30N2O6S/c1-7-35-27(32)23-17(4)29-28-30(24(23)19-12-8-9-13-20(19)36-16(2)3)26(31)22(37-28)15-18-11-10-14-21(33-5)25(18)34-6/h8-16,24H,7H2,1-6H3/b22-15-
• InChIKey: ORXRACXOJPKMOT-JCMHNJIXSA-N
• XLogP: 3.60
• TPSA: 88.35 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.62
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of ethyl (2Z)-2-[(2,3-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-5-(2-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 21213949) is ethyl (2Z)-2-[(2,3-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-5-(2-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2Z)-2-[(2,3-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-5-(2-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC)c3OC)c(=O)n2C1c1ccccc1OC(C)C.

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

The InChIKey is ORXRACXOJPKMOT-JCMHNJIXSA-N. The full InChI is InChI=1S/C28H30N2O6S/c1-7-35-27(32)23-17(4)29-28-30(24(23)19-12-8-9-13-20(19)36-16(2)3)26(31)22(37-28)15-18-11-10-14-21(33-5)25(18)34-6/h8-16,24H,7H2,1-6H3/b22-15-.

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

ethyl (2Z)-2-[(2,3-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-5-(2-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 522.62 g/mol, XLogP of 3.60, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z)-2-[(2,3-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-5-(2-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 21213949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).