(2E,5R)-5-(2,4-dimethoxyphenyl)-7-methyl-2-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-5-nitrophenyl]methylidene]-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

C34H28N6O7S2 — CID 137173158

About (2E,5R)-5-(2,4-dimethoxyphenyl)-7-methyl-2-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-5-nitrophenyl]methylidene]-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

(2E,5R)-5-(2,4-dimethoxyphenyl)-7-methyl-2-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-5-nitrophenyl]methylidene]-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 137173158) has the molecular formula C34H28N6O7S2 and a molecular weight of 696.77 g/mol. Its IUPAC name is (2E,5R)-5-(2,4-dimethoxyphenyl)-7-methyl-2-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-5-nitrophenyl]methylidene]-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: (2E,5R)-5-(2,4-dimethoxyphenyl)-7-methyl-2-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-5-nitrophenyl]methylidene]-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• PubChem CID: 137173158
• Molecular Formula: C34H28N6O7S2
• Molecular Weight: 696.77 g/mol
• Exact Mass: 696.15
• IUPAC Name: (2E,5R)-5-(2,4-dimethoxyphenyl)-7-methyl-2-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-5-nitrophenyl]methylidene]-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• SMILES: COc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4cc([N+](=O)[O-])ccc4Sc4nc(C)cc(=O)[nH]4)c(=O)n32)c(OC)c1
• InChI: InChI=1S/C34H28N6O7S2/c1-18-14-28(41)38-33(35-18)48-26-13-10-22(40(44)45)15-20(26)16-27-32(43)39-30(24-12-11-23(46-3)17-25(24)47-4)29(19(2)36-34(39)49-27)31(42)37-21-8-6-5-7-9-21/h5-17,30H,1-4H3,(H,37,42)(H,35,38,41)/b27-16+/t30-/m1/s1
• InChIKey: QPNJFXGOLSAXET-CWPZDHDOSA-N
• XLogP: 4.34
• TPSA: 170.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.77
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	2
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 (2E,5R)-5-(2,4-dimethoxyphenyl)-7-methyl-2-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-5-nitrophenyl]methylidene]-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The IUPAC name of (2E,5R)-5-(2,4-dimethoxyphenyl)-7-methyl-2-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-5-nitrophenyl]methylidene]-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 137173158) is (2E,5R)-5-(2,4-dimethoxyphenyl)-7-methyl-2-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-5-nitrophenyl]methylidene]-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

What is the SMILES notation for (2E,5R)-5-(2,4-dimethoxyphenyl)-7-methyl-2-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-5-nitrophenyl]methylidene]-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The canonical SMILES for (2E,5R)-5-(2,4-dimethoxyphenyl)-7-methyl-2-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-5-nitrophenyl]methylidene]-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is COc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4cc([N+](=O)[O-])ccc4Sc4nc(C)cc(=O)[nH]4)c(=O)n32)c(OC)c1.

What is the InChIKey of (2E,5R)-5-(2,4-dimethoxyphenyl)-7-methyl-2-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-5-nitrophenyl]methylidene]-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The InChIKey is QPNJFXGOLSAXET-CWPZDHDOSA-N. The full InChI is InChI=1S/C34H28N6O7S2/c1-18-14-28(41)38-33(35-18)48-26-13-10-22(40(44)45)15-20(26)16-27-32(43)39-30(24-12-11-23(46-3)17-25(24)47-4)29(19(2)36-34(39)49-27)31(42)37-21-8-6-5-7-9-21/h5-17,30H,1-4H3,(H,37,42)(H,35,38,41)/b27-16+/t30-/m1/s1.

What are the key properties of (2E,5R)-5-(2,4-dimethoxyphenyl)-7-methyl-2-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-5-nitrophenyl]methylidene]-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

(2E,5R)-5-(2,4-dimethoxyphenyl)-7-methyl-2-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-5-nitrophenyl]methylidene]-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 696.77 g/mol, XLogP of 4.34, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,5R)-5-(2,4-dimethoxyphenyl)-7-methyl-2-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-5-nitrophenyl]methylidene]-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 137173158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).