2-methoxyethyl 5-(4-chlorophenyl)-7-methyl-3-oxo-2-[(2-propoxynaphthalen-1-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C31H29ClN2O5S — CID 3597206

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

2-methoxyethyl 5-(4-chlorophenyl)-7-methyl-3-oxo-2-[(2-propoxynaphthalen-1-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 3597206) has the molecular formula C31H29ClN2O5S and a molecular weight of 577.10 g/mol. Its IUPAC name is 2-methoxyethyl 5-(4-chlorophenyl)-7-methyl-3-oxo-2-[(2-propoxynaphthalen-1-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: 2-methoxyethyl 5-(4-chlorophenyl)-7-methyl-3-oxo-2-[(2-propoxynaphthalen-1-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 3597206
• Molecular Formula: C31H29ClN2O5S
• Molecular Weight: 577.10 g/mol
• Exact Mass: 576.15
• IUPAC Name: 2-methoxyethyl 5-(4-chlorophenyl)-7-methyl-3-oxo-2-[(2-propoxynaphthalen-1-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCCOc1ccc2ccccc2c1C=c1sc2n(c1=O)C(c1ccc(Cl)cc1)C(C(=O)OCCOC)=C(C)N=2
• InChI: InChI=1S/C31H29ClN2O5S/c1-4-15-38-25-14-11-20-7-5-6-8-23(20)24(25)18-26-29(35)34-28(21-9-12-22(32)13-10-21)27(19(2)33-31(34)40-26)30(36)39-17-16-37-3/h5-14,18,28H,4,15-17H2,1-3H3
• InChIKey: SEXCCNDHGGTXCT-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 79.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.10
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-methoxyethyl 5-(4-chlorophenyl)-7-methyl-3-oxo-2-[(2-propoxynaphthalen-1-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 3597206) is 2-methoxyethyl 5-(4-chlorophenyl)-7-methyl-3-oxo-2-[(2-propoxynaphthalen-1-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for 2-methoxyethyl 5-(4-chlorophenyl)-7-methyl-3-oxo-2-[(2-propoxynaphthalen-1-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCCOc1ccc2ccccc2c1C=c1sc2n(c1=O)C(c1ccc(Cl)cc1)C(C(=O)OCCOC)=C(C)N=2.

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

The InChIKey is SEXCCNDHGGTXCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29ClN2O5S/c1-4-15-38-25-14-11-20-7-5-6-8-23(20)24(25)18-26-29(35)34-28(21-9-12-22(32)13-10-21)27(19(2)33-31(34)40-26)30(36)39-17-16-37-3/h5-14,18,28H,4,15-17H2,1-3H3.

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

2-methoxyethyl 5-(4-chlorophenyl)-7-methyl-3-oxo-2-[(2-propoxynaphthalen-1-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 577.10 g/mol, XLogP of 5.02, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxyethyl 5-(4-chlorophenyl)-7-methyl-3-oxo-2-[(2-propoxynaphthalen-1-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 3597206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).