methyl 2-(anthracen-9-ylmethylidene)-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C33H28N2O3S — CID 4100965

About methyl 2-(anthracen-9-ylmethylidene)-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

methyl 2-(anthracen-9-ylmethylidene)-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 4100965) has the molecular formula C33H28N2O3S and a molecular weight of 532.67 g/mol. Its IUPAC name is methyl 2-(anthracen-9-ylmethylidene)-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl 2-(anthracen-9-ylmethylidene)-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 4100965
• Molecular Formula: C33H28N2O3S
• Molecular Weight: 532.67 g/mol
• Exact Mass: 532.18
• IUPAC Name: methyl 2-(anthracen-9-ylmethylidene)-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: COC(=O)C1=C(C)N=c2sc(=Cc3c4ccccc4cc4ccccc34)c(=O)n2C1c1ccc(C(C)C)cc1
• InChI: InChI=1S/C33H28N2O3S/c1-19(2)21-13-15-22(16-14-21)30-29(32(37)38-4)20(3)34-33-35(30)31(36)28(39-33)18-27-25-11-7-5-9-23(25)17-24-10-6-8-12-26(24)27/h5-19,30H,1-4H3
• InChIKey: BDEYEQBGBLWNON-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 60.66 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.67
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-(anthracen-9-ylmethylidene)-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of methyl 2-(anthracen-9-ylmethylidene)-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 4100965) is methyl 2-(anthracen-9-ylmethylidene)-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 methyl 2-(anthracen-9-ylmethylidene)-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for methyl 2-(anthracen-9-ylmethylidene)-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COC(=O)C1=C(C)N=c2sc(=Cc3c4ccccc4cc4ccccc34)c(=O)n2C1c1ccc(C(C)C)cc1.

What is the InChIKey of methyl 2-(anthracen-9-ylmethylidene)-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is BDEYEQBGBLWNON-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28N2O3S/c1-19(2)21-13-15-22(16-14-21)30-29(32(37)38-4)20(3)34-33-35(30)31(36)28(39-33)18-27-25-11-7-5-9-23(25)17-24-10-6-8-12-26(24)27/h5-19,30H,1-4H3.

What are the key properties of methyl 2-(anthracen-9-ylmethylidene)-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

methyl 2-(anthracen-9-ylmethylidene)-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 532.67 g/mol, XLogP of 5.84, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-(anthracen-9-ylmethylidene)-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 4100965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).