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

C19H12ClN5O4S2 — CID 4022976

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

N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (PubChem CID 4022976) has the molecular formula C19H12ClN5O4S2 and a molecular weight of 473.92 g/mol. Its IUPAC name is N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
• PubChem CID: 4022976
• Molecular Formula: C19H12ClN5O4S2
• Molecular Weight: 473.92 g/mol
• Exact Mass: 473.00
• IUPAC Name: N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
• SMILES: O=C(CSc1nnc(-c2cccc([N+](=O)[O-])c2)o1)Nc1nc(-c2ccc(Cl)cc2)cs1
• InChI: InChI=1S/C19H12ClN5O4S2/c20-13-6-4-11(5-7-13)15-9-30-18(21-15)22-16(26)10-31-19-24-23-17(29-19)12-2-1-3-14(8-12)25(27)28/h1-9H,10H2,(H,21,22,26)
• InChIKey: GJNRBGQPFHQNIF-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 124.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.92
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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 N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?

The IUPAC name of N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (CID 4022976) is N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.

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

The canonical SMILES for N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is O=C(CSc1nnc(-c2cccc([N+](=O)[O-])c2)o1)Nc1nc(-c2ccc(Cl)cc2)cs1.

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

The InChIKey is GJNRBGQPFHQNIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClN5O4S2/c20-13-6-4-11(5-7-13)15-9-30-18(21-15)22-16(26)10-31-19-24-23-17(29-19)12-2-1-3-14(8-12)25(27)28/h1-9H,10H2,(H,21,22,26).

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

N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 473.92 g/mol, XLogP of 5.15, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 4022976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).