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

C33H32N4O6S — CID 126113685

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

(2E,5R)-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-2-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 126113685) has the molecular formula C33H32N4O6S and a molecular weight of 612.71 g/mol. Its IUPAC name is (2E,5R)-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-2-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: (2E,5R)-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-2-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• PubChem CID: 126113685
• Molecular Formula: C33H32N4O6S
• Molecular Weight: 612.71 g/mol
• Exact Mass: 612.20
• IUPAC Name: (2E,5R)-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-2-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• SMILES: CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCc4ccc([N+](=O)[O-])cc4)cc3)c(=O)n2[C@@H]1c1ccccc1OC
• InChI: InChI=1S/C33H32N4O6S/c1-5-35(6-2)32(39)29-21(3)34-33-36(30(29)26-9-7-8-10-27(26)42-4)31(38)28(44-33)19-22-13-17-25(18-14-22)43-20-23-11-15-24(16-12-23)37(40)41/h7-19,30H,5-6,20H2,1-4H3/b28-19+/t30-/m1/s1
• InChIKey: OYQVPQPITIPRJQ-RAWKODRKSA-N
• XLogP: 4.60
• TPSA: 116.27 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	612.71
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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

The IUPAC name of (2E,5R)-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-2-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 126113685) is (2E,5R)-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-2-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

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

The canonical SMILES for (2E,5R)-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-2-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCc4ccc([N+](=O)[O-])cc4)cc3)c(=O)n2[C@@H]1c1ccccc1OC.

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

The InChIKey is OYQVPQPITIPRJQ-RAWKODRKSA-N. The full InChI is InChI=1S/C33H32N4O6S/c1-5-35(6-2)32(39)29-21(3)34-33-36(30(29)26-9-7-8-10-27(26)42-4)31(38)28(44-33)19-22-13-17-25(18-14-22)43-20-23-11-15-24(16-12-23)37(40)41/h7-19,30H,5-6,20H2,1-4H3/b28-19+/t30-/m1/s1.

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

(2E,5R)-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-2-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 612.71 g/mol, XLogP of 4.60, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,5R)-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-2-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 126113685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).