(2Z,5S)-2-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

C29H24N4O7S — CID 126088363

About (2Z,5S)-2-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

(2Z,5S)-2-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 126088363) has the molecular formula C29H24N4O7S and a molecular weight of 572.60 g/mol. Its IUPAC name is (2Z,5S)-2-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: (2Z,5S)-2-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• PubChem CID: 126088363
• Molecular Formula: C29H24N4O7S
• Molecular Weight: 572.60 g/mol
• Exact Mass: 572.14
• IUPAC Name: (2Z,5S)-2-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-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-])cc(OC)c4O)c(=O)n32)cc1
• InChI: InChI=1S/C29H24N4O7S/c1-16-24(27(35)31-19-7-5-4-6-8-19)25(17-9-11-21(39-2)12-10-17)32-28(36)23(41-29(32)30-16)14-18-13-20(33(37)38)15-22(40-3)26(18)34/h4-15,25,34H,1-3H3,(H,31,35)/b23-14-/t25-/m0/s1
• InChIKey: REDHTGGOJGZIFN-PNZYDNNZSA-N
• XLogP: 3.50
• TPSA: 145.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.60
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	2
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 (2Z,5S)-2-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The IUPAC name of (2Z,5S)-2-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 126088363) is (2Z,5S)-2-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

What is the SMILES notation for (2Z,5S)-2-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The canonical SMILES for (2Z,5S)-2-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-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-])cc(OC)c4O)c(=O)n32)cc1.

What is the InChIKey of (2Z,5S)-2-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The InChIKey is REDHTGGOJGZIFN-PNZYDNNZSA-N. The full InChI is InChI=1S/C29H24N4O7S/c1-16-24(27(35)31-19-7-5-4-6-8-19)25(17-9-11-21(39-2)12-10-17)32-28(36)23(41-29(32)30-16)14-18-13-20(33(37)38)15-22(40-3)26(18)34/h4-15,25,34H,1-3H3,(H,31,35)/b23-14-/t25-/m0/s1.

What are the key properties of (2Z,5S)-2-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

(2Z,5S)-2-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 572.60 g/mol, XLogP of 3.50, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z,5S)-2-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 126088363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).