2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-[(Z)-3-(4-nitrophenyl)prop-2-enoyl]phenyl]acetamide

C25H17N5O7S — CID 73350895

About 2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-[(Z)-3-(4-nitrophenyl)prop-2-enoyl]phenyl]acetamide

2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-[(Z)-3-(4-nitrophenyl)prop-2-enoyl]phenyl]acetamide (PubChem CID 73350895) has the molecular formula C25H17N5O7S and a molecular weight of 531.51 g/mol. Its IUPAC name is 2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-[(Z)-3-(4-nitrophenyl)prop-2-enoyl]phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-[(Z)-3-(4-nitrophenyl)prop-2-enoyl]phenyl]acetamide
• PubChem CID: 73350895
• Molecular Formula: C25H17N5O7S
• Molecular Weight: 531.51 g/mol
• Exact Mass: 531.08
• IUPAC Name: 2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-[(Z)-3-(4-nitrophenyl)prop-2-enoyl]phenyl]acetamide
• SMILES: O=C(CSc1nnc(-c2cccc([N+](=O)[O-])c2)o1)Nc1ccc(C(=O)/C=C\c2ccc([N+](=O)[O-])cc2)cc1
• InChI: InChI=1S/C25H17N5O7S/c31-22(13-6-16-4-11-20(12-5-16)29(33)34)17-7-9-19(10-8-17)26-23(32)15-38-25-28-27-24(37-25)18-2-1-3-21(14-18)30(35)36/h1-14H,15H2,(H,26,32)/b13-6-
• InChIKey: CUFLNSLBJNKYRO-MLPAPPSSSA-N
• XLogP: 5.18
• TPSA: 171.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.51
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', '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 2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-[(Z)-3-(4-nitrophenyl)prop-2-enoyl]phenyl]acetamide?

The IUPAC name of 2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-[(Z)-3-(4-nitrophenyl)prop-2-enoyl]phenyl]acetamide (CID 73350895) is 2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-[(Z)-3-(4-nitrophenyl)prop-2-enoyl]phenyl]acetamide.

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

The canonical SMILES for 2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-[(Z)-3-(4-nitrophenyl)prop-2-enoyl]phenyl]acetamide is O=C(CSc1nnc(-c2cccc([N+](=O)[O-])c2)o1)Nc1ccc(C(=O)/C=C\c2ccc([N+](=O)[O-])cc2)cc1.

What is the InChIKey of 2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-[(Z)-3-(4-nitrophenyl)prop-2-enoyl]phenyl]acetamide?

The InChIKey is CUFLNSLBJNKYRO-MLPAPPSSSA-N. The full InChI is InChI=1S/C25H17N5O7S/c31-22(13-6-16-4-11-20(12-5-16)29(33)34)17-7-9-19(10-8-17)26-23(32)15-38-25-28-27-24(37-25)18-2-1-3-21(14-18)30(35)36/h1-14H,15H2,(H,26,32)/b13-6-.

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

2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-[(Z)-3-(4-nitrophenyl)prop-2-enoyl]phenyl]acetamide has a molecular weight of 531.51 g/mol, XLogP of 5.18, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-[(Z)-3-(4-nitrophenyl)prop-2-enoyl]phenyl]acetamide is sourced from PubChem (CID 73350895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).