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

C20H15BrN4O3S2 — CID 126165227

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

N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[5-(phenoxymethyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]acetamide (PubChem CID 126165227) has the molecular formula C20H15BrN4O3S2 and a molecular weight of 503.40 g/mol. Its IUPAC name is N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[5-(phenoxymethyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]acetamide.

Molecular Properties

• Compound Name: N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[5-(phenoxymethyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]acetamide
• PubChem CID: 126165227
• Molecular Formula: C20H15BrN4O3S2
• Molecular Weight: 503.40 g/mol
• Exact Mass: 501.98
• IUPAC Name: N-[4-(4-bromophenyl)-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(-c2ccc(Br)cc2)cs1
• InChI: InChI=1S/C20H15BrN4O3S2/c21-14-8-6-13(7-9-14)16-12-30-19(22-16)23-17(26)10-25-20(29)28-18(24-25)11-27-15-4-2-1-3-5-15/h1-9,12H,10-11H2,(H,22,23,26)
• InChIKey: PNJAXJDJDGMSHI-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 82.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.40
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[5-(phenoxymethyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]acetamide (CID 126165227) is N-[4-(4-bromophenyl)-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-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[5-(phenoxymethyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]acetamide?

The canonical SMILES for N-[4-(4-bromophenyl)-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(-c2ccc(Br)cc2)cs1.

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

The InChIKey is PNJAXJDJDGMSHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrN4O3S2/c21-14-8-6-13(7-9-14)16-12-30-19(22-16)23-17(26)10-25-20(29)28-18(24-25)11-27-15-4-2-1-3-5-15/h1-9,12H,10-11H2,(H,22,23,26).

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

N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[5-(phenoxymethyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]acetamide has a molecular weight of 503.40 g/mol, XLogP of 5.31, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[5-(phenoxymethyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]acetamide is sourced from PubChem (CID 126165227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).