ethyl (5S)-2-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-5-(2-methoxynaphthalen-1-yl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C35H39N3O5S — CID 129441741

About ethyl (5S)-2-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-5-(2-methoxynaphthalen-1-yl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (5S)-2-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-5-(2-methoxynaphthalen-1-yl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 129441741) has the molecular formula C35H39N3O5S and a molecular weight of 613.78 g/mol. Its IUPAC name is ethyl (5S)-2-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-5-(2-methoxynaphthalen-1-yl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (5S)-2-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-5-(2-methoxynaphthalen-1-yl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 129441741
• Molecular Formula: C35H39N3O5S
• Molecular Weight: 613.78 g/mol
• Exact Mass: 613.26
• IUPAC Name: ethyl (5S)-2-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-5-(2-methoxynaphthalen-1-yl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCCC1=C(C(=O)OCC)[C@H](c2c(OC)ccc3ccccc23)n2c(sc(=Cc3ccc(N(CC)CC)cc3OC)c2=O)=N1
• InChI: InChI=1S/C35H39N3O5S/c1-7-13-26-31(34(40)43-10-4)32(30-25-15-12-11-14-22(25)17-19-27(30)41-5)38-33(39)29(44-35(38)36-26)20-23-16-18-24(21-28(23)42-6)37(8-2)9-3/h11-12,14-21,32H,7-10,13H2,1-6H3/t32-/m0/s1
• InChIKey: BJMQZRQIPNDTAH-YTTGMZPUSA-N
• XLogP: 5.60
• TPSA: 82.36 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.78
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (5S)-2-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-5-(2-methoxynaphthalen-1-yl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (5S)-2-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-5-(2-methoxynaphthalen-1-yl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 129441741) is ethyl (5S)-2-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-5-(2-methoxynaphthalen-1-yl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (5S)-2-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-5-(2-methoxynaphthalen-1-yl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (5S)-2-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-5-(2-methoxynaphthalen-1-yl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCCC1=C(C(=O)OCC)[C@H](c2c(OC)ccc3ccccc23)n2c(sc(=Cc3ccc(N(CC)CC)cc3OC)c2=O)=N1.

What is the InChIKey of ethyl (5S)-2-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-5-(2-methoxynaphthalen-1-yl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is BJMQZRQIPNDTAH-YTTGMZPUSA-N. The full InChI is InChI=1S/C35H39N3O5S/c1-7-13-26-31(34(40)43-10-4)32(30-25-15-12-11-14-22(25)17-19-27(30)41-5)38-33(39)29(44-35(38)36-26)20-23-16-18-24(21-28(23)42-6)37(8-2)9-3/h11-12,14-21,32H,7-10,13H2,1-6H3/t32-/m0/s1.

What are the key properties of ethyl (5S)-2-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-5-(2-methoxynaphthalen-1-yl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (5S)-2-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-5-(2-methoxynaphthalen-1-yl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 613.78 g/mol, XLogP of 5.60, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5S)-2-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-5-(2-methoxynaphthalen-1-yl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 129441741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).