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

C32H25N5O6S2 — CID 126103016

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

ethyl (2E,5S)-5-(2-methoxynaphthalen-1-yl)-7-methyl-2-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126103016) has the molecular formula C32H25N5O6S2 and a molecular weight of 639.72 g/mol. Its IUPAC name is ethyl (2E,5S)-5-(2-methoxynaphthalen-1-yl)-7-methyl-2-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5S)-5-(2-methoxynaphthalen-1-yl)-7-methyl-2-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126103016
• Molecular Formula: C32H25N5O6S2
• Molecular Weight: 639.72 g/mol
• Exact Mass: 639.12
• IUPAC Name: ethyl (2E,5S)-5-(2-methoxynaphthalen-1-yl)-7-methyl-2-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Sc4ncccn4)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1c(OC)ccc2ccccc12
• InChI: InChI=1S/C32H25N5O6S2/c1-4-43-30(39)26-18(2)35-32-36(28(26)27-21-9-6-5-8-20(21)11-12-23(27)42-3)29(38)25(45-32)17-19-10-13-24(22(16-19)37(40)41)44-31-33-14-7-15-34-31/h5-17,28H,4H2,1-3H3/b25-17+/t28-/m1/s1
• InChIKey: LTCMRVWQLQNFPF-GKKFRVOYSA-N
• XLogP: 4.81
• TPSA: 138.81 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.72
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,5S)-5-(2-methoxynaphthalen-1-yl)-7-methyl-2-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2E,5S)-5-(2-methoxynaphthalen-1-yl)-7-methyl-2-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126103016) is ethyl (2E,5S)-5-(2-methoxynaphthalen-1-yl)-7-methyl-2-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2E,5S)-5-(2-methoxynaphthalen-1-yl)-7-methyl-2-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2E,5S)-5-(2-methoxynaphthalen-1-yl)-7-methyl-2-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Sc4ncccn4)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1c(OC)ccc2ccccc12.

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

The InChIKey is LTCMRVWQLQNFPF-GKKFRVOYSA-N. The full InChI is InChI=1S/C32H25N5O6S2/c1-4-43-30(39)26-18(2)35-32-36(28(26)27-21-9-6-5-8-20(21)11-12-23(27)42-3)29(38)25(45-32)17-19-10-13-24(22(16-19)37(40)41)44-31-33-14-7-15-34-31/h5-17,28H,4H2,1-3H3/b25-17+/t28-/m1/s1.

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

ethyl (2E,5S)-5-(2-methoxynaphthalen-1-yl)-7-methyl-2-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 639.72 g/mol, XLogP of 4.81, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5S)-5-(2-methoxynaphthalen-1-yl)-7-methyl-2-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126103016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).