2-(2,4-dichlorophenoxy)-N-(5-nitro-1,3-thiazol-2-yl)propanamide

C12H9Cl2N3O4S — CID 3152631

IUPAC2-(2,4-dichlorophenoxy)-N-(5-nitro-1,3-thiazol-2-yl)propanamide
SMILESCC(Oc1ccc(Cl)cc1Cl)C(=O)Nc1ncc([N+](=O)[O-])s1
InChIInChI=1S/C12H9Cl2N3O4S/c1-6(21-9-3-2-7(13)4-8(9)14)11(18)16-12-15-5-10(22-12)17(19)20/h2-6H,1H3,(H,15,16,18)
InChIKeyBCEXVFKEAQSYFV-UHFFFAOYSA-N
MW362.19 g/mol
LogP3.76
Rot. Bonds5

About 2-(2,4-dichlorophenoxy)-N-(5-nitro-1,3-thiazol-2-yl)propanamide

2-(2,4-dichlorophenoxy)-N-(5-nitro-1,3-thiazol-2-yl)propanamide (PubChem CID 3152631) has the molecular formula C12H9Cl2N3O4S and a molecular weight of 362.19 g/mol. Its IUPAC name is 2-(2,4-dichlorophenoxy)-N-(5-nitro-1,3-thiazol-2-yl)propanamide.

Molecular Properties

Compound Name2-(2,4-dichlorophenoxy)-N-(5-nitro-1,3-thiazol-2-yl)propanamide
PubChem CID3152631
Molecular FormulaC12H9Cl2N3O4S
Molecular Weight362.19 g/mol
Exact Mass360.97
IUPAC Name2-(2,4-dichlorophenoxy)-N-(5-nitro-1,3-thiazol-2-yl)propanamide
SMILESCC(Oc1ccc(Cl)cc1Cl)C(=O)Nc1ncc([N+](=O)[O-])s1
InChIInChI=1S/C12H9Cl2N3O4S/c1-6(21-9-3-2-7(13)4-8(9)14)11(18)16-12-15-5-10(22-12)17(19)20/h2-6H,1H3,(H,15,16,18)
InChIKeyBCEXVFKEAQSYFV-UHFFFAOYSA-N
XLogP3.76
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.19
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichlorophenoxy)-N-(5-nitro-1,3-thiazol-2-yl)propanamide?
The IUPAC name of 2-(2,4-dichlorophenoxy)-N-(5-nitro-1,3-thiazol-2-yl)propanamide (CID 3152631) is 2-(2,4-dichlorophenoxy)-N-(5-nitro-1,3-thiazol-2-yl)propanamide.
What is the SMILES notation for 2-(2,4-dichlorophenoxy)-N-(5-nitro-1,3-thiazol-2-yl)propanamide?
The canonical SMILES for 2-(2,4-dichlorophenoxy)-N-(5-nitro-1,3-thiazol-2-yl)propanamide is CC(Oc1ccc(Cl)cc1Cl)C(=O)Nc1ncc([N+](=O)[O-])s1.
What is the InChIKey of 2-(2,4-dichlorophenoxy)-N-(5-nitro-1,3-thiazol-2-yl)propanamide?
The InChIKey is BCEXVFKEAQSYFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Cl2N3O4S/c1-6(21-9-3-2-7(13)4-8(9)14)11(18)16-12-15-5-10(22-12)17(19)20/h2-6H,1H3,(H,15,16,18).
What are the key properties of 2-(2,4-dichlorophenoxy)-N-(5-nitro-1,3-thiazol-2-yl)propanamide?
2-(2,4-dichlorophenoxy)-N-(5-nitro-1,3-thiazol-2-yl)propanamide has a molecular weight of 362.19 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dichlorophenoxy)-N-(5-nitro-1,3-thiazol-2-yl)propanamide is sourced from PubChem (CID 3152631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).