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

C32H23N5O5S2 — CID 126103510

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

ethyl (2E,5S)-2-[(5-nitro-2-pyrimidin-2-ylsulfanylphenyl)methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126103510) has the molecular formula C32H23N5O5S2 and a molecular weight of 621.70 g/mol. Its IUPAC name is ethyl (2E,5S)-2-[(5-nitro-2-pyrimidin-2-ylsulfanylphenyl)methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5S)-2-[(5-nitro-2-pyrimidin-2-ylsulfanylphenyl)methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126103510
• Molecular Formula: C32H23N5O5S2
• Molecular Weight: 621.70 g/mol
• Exact Mass: 621.11
• IUPAC Name: ethyl (2E,5S)-2-[(5-nitro-2-pyrimidin-2-ylsulfanylphenyl)methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3cc([N+](=O)[O-])ccc3Sc3ncccn3)c(=O)n2[C@H]1c1ccccc1
• InChI: InChI=1S/C32H23N5O5S2/c1-2-42-30(39)26-27(20-10-5-3-6-11-20)35-32-36(28(26)21-12-7-4-8-13-21)29(38)25(44-32)19-22-18-23(37(40)41)14-15-24(22)43-31-33-16-9-17-34-31/h3-19,28H,2H2,1H3/b25-19+/t28-/m0/s1
• InChIKey: MQBWICJVSBYESJ-KJANZVAVSA-N
• XLogP: 4.78
• TPSA: 129.58 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.70
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

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)-2-[(5-nitro-2-pyrimidin-2-ylsulfanylphenyl)methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2E,5S)-2-[(5-nitro-2-pyrimidin-2-ylsulfanylphenyl)methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126103510) is ethyl (2E,5S)-2-[(5-nitro-2-pyrimidin-2-ylsulfanylphenyl)methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2E,5S)-2-[(5-nitro-2-pyrimidin-2-ylsulfanylphenyl)methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3cc([N+](=O)[O-])ccc3Sc3ncccn3)c(=O)n2[C@H]1c1ccccc1.

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

The InChIKey is MQBWICJVSBYESJ-KJANZVAVSA-N. The full InChI is InChI=1S/C32H23N5O5S2/c1-2-42-30(39)26-27(20-10-5-3-6-11-20)35-32-36(28(26)21-12-7-4-8-13-21)29(38)25(44-32)19-22-18-23(37(40)41)14-15-24(22)43-31-33-16-9-17-34-31/h3-19,28H,2H2,1H3/b25-19+/t28-/m0/s1.

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

ethyl (2E,5S)-2-[(5-nitro-2-pyrimidin-2-ylsulfanylphenyl)methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 621.70 g/mol, XLogP of 4.78, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5S)-2-[(5-nitro-2-pyrimidin-2-ylsulfanylphenyl)methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126103510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).