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

C30H34N2O3S — CID 6072285

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

ethyl (2Z)-2-[(4-tert-butylphenyl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 6072285) has the molecular formula C30H34N2O3S and a molecular weight of 502.68 g/mol. Its IUPAC name is ethyl (2Z)-2-[(4-tert-butylphenyl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z)-2-[(4-tert-butylphenyl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 6072285
• Molecular Formula: C30H34N2O3S
• Molecular Weight: 502.68 g/mol
• Exact Mass: 502.23
• IUPAC Name: ethyl (2Z)-2-[(4-tert-butylphenyl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C(C)(C)C)cc3)c(=O)n2C1c1ccc(C(C)C)cc1
• InChI: InChI=1S/C30H34N2O3S/c1-8-35-28(34)25-19(4)31-29-32(26(25)22-13-11-21(12-14-22)18(2)3)27(33)24(36-29)17-20-9-15-23(16-10-20)30(5,6)7/h9-18,26H,8H2,1-7H3/b24-17-
• InChIKey: CEWPVULJKXFLMZ-ULJHMMPZSA-N
• XLogP: 5.22
• TPSA: 60.66 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.68
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of ethyl (2Z)-2-[(4-tert-butylphenyl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 6072285) is ethyl (2Z)-2-[(4-tert-butylphenyl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2Z)-2-[(4-tert-butylphenyl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C(C)(C)C)cc3)c(=O)n2C1c1ccc(C(C)C)cc1.

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

The InChIKey is CEWPVULJKXFLMZ-ULJHMMPZSA-N. The full InChI is InChI=1S/C30H34N2O3S/c1-8-35-28(34)25-19(4)31-29-32(26(25)22-13-11-21(12-14-22)18(2)3)27(33)24(36-29)17-20-9-15-23(16-10-20)30(5,6)7/h9-18,26H,8H2,1-7H3/b24-17-.

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

ethyl (2Z)-2-[(4-tert-butylphenyl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 502.68 g/mol, XLogP of 5.22, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z)-2-[(4-tert-butylphenyl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 6072285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).