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

C32H29N5O6S — CID 126082730

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

(2E,5S)-5-(4-methoxyphenyl)-7-methyl-2-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 126082730) has the molecular formula C32H29N5O6S and a molecular weight of 611.68 g/mol. Its IUPAC name is (2E,5S)-5-(4-methoxyphenyl)-7-methyl-2-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: (2E,5S)-5-(4-methoxyphenyl)-7-methyl-2-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• PubChem CID: 126082730
• Molecular Formula: C32H29N5O6S
• Molecular Weight: 611.68 g/mol
• Exact Mass: 611.18
• IUPAC Name: (2E,5S)-5-(4-methoxyphenyl)-7-methyl-2-[(2-morpholin-4-yl-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-])ccc4N4CCOCC4)c(=O)n32)cc1
• InChI: InChI=1S/C32H29N5O6S/c1-20-28(30(38)34-23-6-4-3-5-7-23)29(21-8-11-25(42-2)12-9-21)36-31(39)27(44-32(36)33-20)19-22-18-24(37(40)41)10-13-26(22)35-14-16-43-17-15-35/h3-13,18-19,29H,14-17H2,1-2H3,(H,34,38)/b27-19+/t29-/m0/s1
• InChIKey: ARNHPEZYOKPJFQ-HSUOJCLFSA-N
• XLogP: 3.63
• TPSA: 128.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.68
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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)-5-(4-methoxyphenyl)-7-methyl-2-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The IUPAC name of (2E,5S)-5-(4-methoxyphenyl)-7-methyl-2-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 126082730) is (2E,5S)-5-(4-methoxyphenyl)-7-methyl-2-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

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

The canonical SMILES for (2E,5S)-5-(4-methoxyphenyl)-7-methyl-2-[(2-morpholin-4-yl-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-])ccc4N4CCOCC4)c(=O)n32)cc1.

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

The InChIKey is ARNHPEZYOKPJFQ-HSUOJCLFSA-N. The full InChI is InChI=1S/C32H29N5O6S/c1-20-28(30(38)34-23-6-4-3-5-7-23)29(21-8-11-25(42-2)12-9-21)36-31(39)27(44-32(36)33-20)19-22-18-24(37(40)41)10-13-26(22)35-14-16-43-17-15-35/h3-13,18-19,29H,14-17H2,1-2H3,(H,34,38)/b27-19+/t29-/m0/s1.

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

(2E,5S)-5-(4-methoxyphenyl)-7-methyl-2-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 611.68 g/mol, XLogP of 3.63, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,5S)-5-(4-methoxyphenyl)-7-methyl-2-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 126082730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).