ethyl 3-[2-(2-methoxy-2-phenylacetyl)oxyethyl]-6-methyl-4-(3-nitrophenyl)-4,5-dihydro-[1,2]thiazolo[5,4-b]pyridine-5-carboxylate

C27H27N3O7S — CID 57026799

About ethyl 3-[2-(2-methoxy-2-phenylacetyl)oxyethyl]-6-methyl-4-(3-nitrophenyl)-4,5-dihydro-[1,2]thiazolo[5,4-b]pyridine-5-carboxylate

ethyl 3-[2-(2-methoxy-2-phenylacetyl)oxyethyl]-6-methyl-4-(3-nitrophenyl)-4,5-dihydro-[1,2]thiazolo[5,4-b]pyridine-5-carboxylate (PubChem CID 57026799) has the molecular formula C27H27N3O7S and a molecular weight of 537.59 g/mol. Its IUPAC name is ethyl 3-[2-(2-methoxy-2-phenylacetyl)oxyethyl]-6-methyl-4-(3-nitrophenyl)-4,5-dihydro-[1,2]thiazolo[5,4-b]pyridine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 3-[2-(2-methoxy-2-phenylacetyl)oxyethyl]-6-methyl-4-(3-nitrophenyl)-4,5-dihydro-[1,2]thiazolo[5,4-b]pyridine-5-carboxylate
• PubChem CID: 57026799
• Molecular Formula: C27H27N3O7S
• Molecular Weight: 537.59 g/mol
• Exact Mass: 537.16
• IUPAC Name: ethyl 3-[2-(2-methoxy-2-phenylacetyl)oxyethyl]-6-methyl-4-(3-nitrophenyl)-4,5-dihydro-[1,2]thiazolo[5,4-b]pyridine-5-carboxylate
• SMILES: CCOC(=O)C1C(C)=Nc2snc(CCOC(=O)C(OC)c3ccccc3)c2C1c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C27H27N3O7S/c1-4-36-26(31)21-16(2)28-25-23(22(21)18-11-8-12-19(15-18)30(33)34)20(29-38-25)13-14-37-27(32)24(35-3)17-9-6-5-7-10-17/h5-12,15,21-22,24H,4,13-14H2,1-3H3
• InChIKey: UZUWOQKLCXRXJD-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 130.22 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.59
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	0
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 ethyl 3-[2-(2-methoxy-2-phenylacetyl)oxyethyl]-6-methyl-4-(3-nitrophenyl)-4,5-dihydro-[1,2]thiazolo[5,4-b]pyridine-5-carboxylate?

The IUPAC name of ethyl 3-[2-(2-methoxy-2-phenylacetyl)oxyethyl]-6-methyl-4-(3-nitrophenyl)-4,5-dihydro-[1,2]thiazolo[5,4-b]pyridine-5-carboxylate (CID 57026799) is ethyl 3-[2-(2-methoxy-2-phenylacetyl)oxyethyl]-6-methyl-4-(3-nitrophenyl)-4,5-dihydro-[1,2]thiazolo[5,4-b]pyridine-5-carboxylate.

What is the SMILES notation for ethyl 3-[2-(2-methoxy-2-phenylacetyl)oxyethyl]-6-methyl-4-(3-nitrophenyl)-4,5-dihydro-[1,2]thiazolo[5,4-b]pyridine-5-carboxylate?

The canonical SMILES for ethyl 3-[2-(2-methoxy-2-phenylacetyl)oxyethyl]-6-methyl-4-(3-nitrophenyl)-4,5-dihydro-[1,2]thiazolo[5,4-b]pyridine-5-carboxylate is CCOC(=O)C1C(C)=Nc2snc(CCOC(=O)C(OC)c3ccccc3)c2C1c1cccc([N+](=O)[O-])c1.

What is the InChIKey of ethyl 3-[2-(2-methoxy-2-phenylacetyl)oxyethyl]-6-methyl-4-(3-nitrophenyl)-4,5-dihydro-[1,2]thiazolo[5,4-b]pyridine-5-carboxylate?

The InChIKey is UZUWOQKLCXRXJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O7S/c1-4-36-26(31)21-16(2)28-25-23(22(21)18-11-8-12-19(15-18)30(33)34)20(29-38-25)13-14-37-27(32)24(35-3)17-9-6-5-7-10-17/h5-12,15,21-22,24H,4,13-14H2,1-3H3.

What are the key properties of ethyl 3-[2-(2-methoxy-2-phenylacetyl)oxyethyl]-6-methyl-4-(3-nitrophenyl)-4,5-dihydro-[1,2]thiazolo[5,4-b]pyridine-5-carboxylate?

ethyl 3-[2-(2-methoxy-2-phenylacetyl)oxyethyl]-6-methyl-4-(3-nitrophenyl)-4,5-dihydro-[1,2]thiazolo[5,4-b]pyridine-5-carboxylate has a molecular weight of 537.59 g/mol, XLogP of 4.94, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[2-(2-methoxy-2-phenylacetyl)oxyethyl]-6-methyl-4-(3-nitrophenyl)-4,5-dihydro-[1,2]thiazolo[5,4-b]pyridine-5-carboxylate is sourced from PubChem (CID 57026799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).