N-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methyl]-3-methyl-6-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazole-2-carboxamide

C25H20N6O4S — CID 122262586

About N-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methyl]-3-methyl-6-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazole-2-carboxamide

N-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methyl]-3-methyl-6-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazole-2-carboxamide (PubChem CID 122262586) has the molecular formula C25H20N6O4S and a molecular weight of 500.54 g/mol. Its IUPAC name is N-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methyl]-3-methyl-6-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazole-2-carboxamide.

Molecular Properties

• Compound Name: N-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methyl]-3-methyl-6-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazole-2-carboxamide
• PubChem CID: 122262586
• Molecular Formula: C25H20N6O4S
• Molecular Weight: 500.54 g/mol
• Exact Mass: 500.13
• IUPAC Name: N-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methyl]-3-methyl-6-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazole-2-carboxamide
• SMILES: COc1ccc(-c2cc(CNC(=O)c3sc4nc(-c5cccc([N+](=O)[O-])c5)cn4c3C)ncn2)cc1
• InChI: InChI=1S/C25H20N6O4S/c1-15-23(36-25-29-22(13-30(15)25)17-4-3-5-19(10-17)31(33)34)24(32)26-12-18-11-21(28-14-27-18)16-6-8-20(35-2)9-7-16/h3-11,13-14H,12H2,1-2H3,(H,26,32)
• InChIKey: WKWBFEJCBDOYSI-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 124.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.54
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	1
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 N-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methyl]-3-methyl-6-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazole-2-carboxamide?

The IUPAC name of N-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methyl]-3-methyl-6-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazole-2-carboxamide (CID 122262586) is N-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methyl]-3-methyl-6-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazole-2-carboxamide.

What is the SMILES notation for N-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methyl]-3-methyl-6-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazole-2-carboxamide?

The canonical SMILES for N-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methyl]-3-methyl-6-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazole-2-carboxamide is COc1ccc(-c2cc(CNC(=O)c3sc4nc(-c5cccc([N+](=O)[O-])c5)cn4c3C)ncn2)cc1.

What is the InChIKey of N-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methyl]-3-methyl-6-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazole-2-carboxamide?

The InChIKey is WKWBFEJCBDOYSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N6O4S/c1-15-23(36-25-29-22(13-30(15)25)17-4-3-5-19(10-17)31(33)34)24(32)26-12-18-11-21(28-14-27-18)16-6-8-20(35-2)9-7-16/h3-11,13-14H,12H2,1-2H3,(H,26,32).

What are the key properties of N-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methyl]-3-methyl-6-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazole-2-carboxamide?

N-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methyl]-3-methyl-6-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazole-2-carboxamide has a molecular weight of 500.54 g/mol, XLogP of 4.68, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methyl]-3-methyl-6-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazole-2-carboxamide is sourced from PubChem (CID 122262586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).