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

C33H35N3O5S — CID 129443055

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

ethyl (5S)-2-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 129443055) has the molecular formula C33H35N3O5S and a molecular weight of 585.73 g/mol. Its IUPAC name is ethyl (5S)-2-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-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)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 129443055
• Molecular Formula: C33H35N3O5S
• Molecular Weight: 585.73 g/mol
• Exact Mass: 585.23
• IUPAC Name: ethyl (5S)-2-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(N(CC)CC)cc3OC)c(=O)n2[C@H]1c1c(OC)ccc2ccccc12
• InChI: InChI=1S/C33H35N3O5S/c1-7-35(8-2)23-16-14-22(26(19-23)40-6)18-27-31(37)36-30(28(32(38)41-9-3)20(4)34-33(36)42-27)29-24-13-11-10-12-21(24)15-17-25(29)39-5/h10-19,30H,7-9H2,1-6H3/t30-/m1/s1
• InChIKey: KSMCZECVOPYTBV-SSEXGKCCSA-N
• XLogP: 4.81
• TPSA: 82.36 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.73
LogP ≤ 5	4.81
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)-7-methyl-3-oxo-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)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 129443055) is ethyl (5S)-2-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-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)-7-methyl-3-oxo-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)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(N(CC)CC)cc3OC)c(=O)n2[C@H]1c1c(OC)ccc2ccccc12.

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

The InChIKey is KSMCZECVOPYTBV-SSEXGKCCSA-N. The full InChI is InChI=1S/C33H35N3O5S/c1-7-35(8-2)23-16-14-22(26(19-23)40-6)18-27-31(37)36-30(28(32(38)41-9-3)20(4)34-33(36)42-27)29-24-13-11-10-12-21(24)15-17-25(29)39-5/h10-19,30H,7-9H2,1-6H3/t30-/m1/s1.

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

ethyl (5S)-2-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 585.73 g/mol, XLogP of 4.81, 9 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)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 129443055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).