(2E,5S)-7-methyl-2-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylidene]-3-oxo-N-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

C34H28N6O4S2 — CID 126100998

About (2E,5S)-7-methyl-2-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylidene]-3-oxo-N-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

(2E,5S)-7-methyl-2-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylidene]-3-oxo-N-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 126100998) has the molecular formula C34H28N6O4S2 and a molecular weight of 648.77 g/mol. Its IUPAC name is (2E,5S)-7-methyl-2-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylidene]-3-oxo-N-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: (2E,5S)-7-methyl-2-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylidene]-3-oxo-N-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• PubChem CID: 126100998
• Molecular Formula: C34H28N6O4S2
• Molecular Weight: 648.77 g/mol
• Exact Mass: 648.16
• IUPAC Name: (2E,5S)-7-methyl-2-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylidene]-3-oxo-N-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• SMILES: CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccc(C(C)C)cc2)n2c(s/c(=C/c3ccc(Sc4ncccn4)c([N+](=O)[O-])c3)c2=O)=N1
• InChI: InChI=1S/C34H28N6O4S2/c1-20(2)23-11-13-24(14-12-23)30-29(31(41)38-25-8-5-4-6-9-25)21(3)37-34-39(30)32(42)28(46-34)19-22-10-15-27(26(18-22)40(43)44)45-33-35-16-7-17-36-33/h4-20,30H,1-3H3,(H,38,41)/b28-19+/t30-/m0/s1
• InChIKey: FHUSMPKTTSJDTF-XGLKJEJJSA-N
• XLogP: 5.85
• TPSA: 132.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.77
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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 (2E,5S)-7-methyl-2-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylidene]-3-oxo-N-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The IUPAC name of (2E,5S)-7-methyl-2-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylidene]-3-oxo-N-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 126100998) is (2E,5S)-7-methyl-2-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylidene]-3-oxo-N-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

What is the SMILES notation for (2E,5S)-7-methyl-2-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylidene]-3-oxo-N-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The canonical SMILES for (2E,5S)-7-methyl-2-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylidene]-3-oxo-N-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccc(C(C)C)cc2)n2c(s/c(=C/c3ccc(Sc4ncccn4)c([N+](=O)[O-])c3)c2=O)=N1.

What is the InChIKey of (2E,5S)-7-methyl-2-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylidene]-3-oxo-N-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The InChIKey is FHUSMPKTTSJDTF-XGLKJEJJSA-N. The full InChI is InChI=1S/C34H28N6O4S2/c1-20(2)23-11-13-24(14-12-23)30-29(31(41)38-25-8-5-4-6-9-25)21(3)37-34-39(30)32(42)28(46-34)19-22-10-15-27(26(18-22)40(43)44)45-33-35-16-7-17-36-33/h4-20,30H,1-3H3,(H,38,41)/b28-19+/t30-/m0/s1.

What are the key properties of (2E,5S)-7-methyl-2-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylidene]-3-oxo-N-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

(2E,5S)-7-methyl-2-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylidene]-3-oxo-N-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 648.77 g/mol, XLogP of 5.85, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,5S)-7-methyl-2-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylidene]-3-oxo-N-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 126100998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).