N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[(2-nitro-3-pyridinyl)oxy]-N-prop-2-enylacetamide

C19H14Cl2N4O4S — CID 27968789

About N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[(2-nitro-3-pyridinyl)oxy]-N-prop-2-enylacetamide

N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[(2-nitro-3-pyridinyl)oxy]-N-prop-2-enylacetamide (PubChem CID 27968789) has the molecular formula C19H14Cl2N4O4S and a molecular weight of 465.32 g/mol. Its IUPAC name is N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[(2-nitro-3-pyridinyl)oxy]-N-prop-2-enylacetamide.

Molecular Properties

• Compound Name: N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[(2-nitro-3-pyridinyl)oxy]-N-prop-2-enylacetamide
• PubChem CID: 27968789
• Molecular Formula: C19H14Cl2N4O4S
• Molecular Weight: 465.32 g/mol
• Exact Mass: 464.01
• IUPAC Name: N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[(2-nitro-3-pyridinyl)oxy]-N-prop-2-enylacetamide
• SMILES: C=CCN(C(=O)COc1cccnc1[N+](=O)[O-])c1nc(-c2ccc(Cl)c(Cl)c2)cs1
• InChI: InChI=1S/C19H14Cl2N4O4S/c1-2-8-24(17(26)10-29-16-4-3-7-22-18(16)25(27)28)19-23-15(11-30-19)12-5-6-13(20)14(21)9-12/h2-7,9,11H,1,8,10H2
• InChIKey: JKMUJTNWKXGYDZ-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 98.46 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.32
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', '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 N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[(2-nitro-3-pyridinyl)oxy]-N-prop-2-enylacetamide?

The IUPAC name of N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[(2-nitro-3-pyridinyl)oxy]-N-prop-2-enylacetamide (CID 27968789) is N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[(2-nitro-3-pyridinyl)oxy]-N-prop-2-enylacetamide.

What is the SMILES notation for N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[(2-nitro-3-pyridinyl)oxy]-N-prop-2-enylacetamide?

The canonical SMILES for N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[(2-nitro-3-pyridinyl)oxy]-N-prop-2-enylacetamide is C=CCN(C(=O)COc1cccnc1[N+](=O)[O-])c1nc(-c2ccc(Cl)c(Cl)c2)cs1.

What is the InChIKey of N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[(2-nitro-3-pyridinyl)oxy]-N-prop-2-enylacetamide?

The InChIKey is JKMUJTNWKXGYDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14Cl2N4O4S/c1-2-8-24(17(26)10-29-16-4-3-7-22-18(16)25(27)28)19-23-15(11-30-19)12-5-6-13(20)14(21)9-12/h2-7,9,11H,1,8,10H2.

What are the key properties of N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[(2-nitro-3-pyridinyl)oxy]-N-prop-2-enylacetamide?

N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[(2-nitro-3-pyridinyl)oxy]-N-prop-2-enylacetamide has a molecular weight of 465.32 g/mol, XLogP of 5.02, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[(2-nitro-3-pyridinyl)oxy]-N-prop-2-enylacetamide is sourced from PubChem (CID 27968789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).