2-methoxyethyl 7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-2-[(2-prop-2-ynoxynaphthalen-1-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C34H32N2O5S — CID 3641808

About 2-methoxyethyl 7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-2-[(2-prop-2-ynoxynaphthalen-1-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

2-methoxyethyl 7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-2-[(2-prop-2-ynoxynaphthalen-1-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 3641808) has the molecular formula C34H32N2O5S and a molecular weight of 580.71 g/mol. Its IUPAC name is 2-methoxyethyl 7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-2-[(2-prop-2-ynoxynaphthalen-1-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: 2-methoxyethyl 7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-2-[(2-prop-2-ynoxynaphthalen-1-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 3641808
• Molecular Formula: C34H32N2O5S
• Molecular Weight: 580.71 g/mol
• Exact Mass: 580.20
• IUPAC Name: 2-methoxyethyl 7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-2-[(2-prop-2-ynoxynaphthalen-1-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: C#CCOc1ccc2ccccc2c1C=c1sc2n(c1=O)C(c1ccc(C(C)C)cc1)C(C(=O)OCCOC)=C(C)N=2
• InChI: InChI=1S/C34H32N2O5S/c1-6-17-40-28-16-15-24-9-7-8-10-26(24)27(28)20-29-32(37)36-31(25-13-11-23(12-14-25)21(2)3)30(22(4)35-34(36)42-29)33(38)41-19-18-39-5/h1,7-16,20-21,31H,17-19H2,2-5H3
• InChIKey: VXGJLFBERVJAAP-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 79.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.71
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-2-[(2-prop-2-ynoxynaphthalen-1-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of 2-methoxyethyl 7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-2-[(2-prop-2-ynoxynaphthalen-1-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 3641808) is 2-methoxyethyl 7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-2-[(2-prop-2-ynoxynaphthalen-1-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for 2-methoxyethyl 7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-2-[(2-prop-2-ynoxynaphthalen-1-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for 2-methoxyethyl 7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-2-[(2-prop-2-ynoxynaphthalen-1-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is C#CCOc1ccc2ccccc2c1C=c1sc2n(c1=O)C(c1ccc(C(C)C)cc1)C(C(=O)OCCOC)=C(C)N=2.

What is the InChIKey of 2-methoxyethyl 7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-2-[(2-prop-2-ynoxynaphthalen-1-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is VXGJLFBERVJAAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32N2O5S/c1-6-17-40-28-16-15-24-9-7-8-10-26(24)27(28)20-29-32(37)36-31(25-13-11-23(12-14-25)21(2)3)30(22(4)35-34(36)42-29)33(38)41-19-18-39-5/h1,7-16,20-21,31H,17-19H2,2-5H3.

What are the key properties of 2-methoxyethyl 7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-2-[(2-prop-2-ynoxynaphthalen-1-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

2-methoxyethyl 7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-2-[(2-prop-2-ynoxynaphthalen-1-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 580.71 g/mol, XLogP of 4.71, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxyethyl 7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-2-[(2-prop-2-ynoxynaphthalen-1-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 3641808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).