N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-2-[5-(phenoxymethyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]acetamide

C20H15N5O5S2 — CID 126178383

About N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-2-[5-(phenoxymethyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]acetamide

N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-2-[5-(phenoxymethyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]acetamide (PubChem CID 126178383) has the molecular formula C20H15N5O5S2 and a molecular weight of 469.50 g/mol. Its IUPAC name is N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-2-[5-(phenoxymethyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]acetamide.

Molecular Properties

• Compound Name: N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-2-[5-(phenoxymethyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]acetamide
• PubChem CID: 126178383
• Molecular Formula: C20H15N5O5S2
• Molecular Weight: 469.50 g/mol
• Exact Mass: 469.05
• IUPAC Name: N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-2-[5-(phenoxymethyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]acetamide
• SMILES: O=C(Cn1nc(COc2ccccc2)oc1=S)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1
• InChI: InChI=1S/C20H15N5O5S2/c26-17(10-24-20(31)30-18(23-24)11-29-15-7-2-1-3-8-15)22-19-21-16(12-32-19)13-5-4-6-14(9-13)25(27)28/h1-9,12H,10-11H2,(H,21,22,26)
• InChIKey: HLWHZKZKDMJQMB-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 125.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.50
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	1
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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-2-[5-(phenoxymethyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]acetamide?

The IUPAC name of N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-2-[5-(phenoxymethyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]acetamide (CID 126178383) is N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-2-[5-(phenoxymethyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]acetamide.

What is the SMILES notation for N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-2-[5-(phenoxymethyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]acetamide?

The canonical SMILES for N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-2-[5-(phenoxymethyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]acetamide is O=C(Cn1nc(COc2ccccc2)oc1=S)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1.

What is the InChIKey of N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-2-[5-(phenoxymethyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]acetamide?

The InChIKey is HLWHZKZKDMJQMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N5O5S2/c26-17(10-24-20(31)30-18(23-24)11-29-15-7-2-1-3-8-15)22-19-21-16(12-32-19)13-5-4-6-14(9-13)25(27)28/h1-9,12H,10-11H2,(H,21,22,26).

What are the key properties of N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-2-[5-(phenoxymethyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]acetamide?

N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-2-[5-(phenoxymethyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]acetamide has a molecular weight of 469.50 g/mol, XLogP of 4.45, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-2-[5-(phenoxymethyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]acetamide is sourced from PubChem (CID 126178383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).