N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzamide

C25H19N5O5S — CID 45018806

About N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzamide

N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzamide (PubChem CID 45018806) has the molecular formula C25H19N5O5S and a molecular weight of 501.52 g/mol. Its IUPAC name is N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzamide.

Molecular Properties

• Compound Name: N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzamide
• PubChem CID: 45018806
• Molecular Formula: C25H19N5O5S
• Molecular Weight: 501.52 g/mol
• Exact Mass: 501.11
• IUPAC Name: N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzamide
• SMILES: COc1ccc(-c2nnc(NC(=O)c3ccccc3NC(=O)/C=C/c3cccc([N+](=O)[O-])c3)s2)cc1
• InChI: InChI=1S/C25H19N5O5S/c1-35-19-12-10-17(11-13-19)24-28-29-25(36-24)27-23(32)20-7-2-3-8-21(20)26-22(31)14-9-16-5-4-6-18(15-16)30(33)34/h2-15H,1H3,(H,26,31)(H,27,29,32)/b14-9+
• InChIKey: ZBYIFVSSQQTPHF-NTEUORMPSA-N
• XLogP: 5.03
• TPSA: 136.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.52
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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 N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzamide?

The IUPAC name of N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzamide (CID 45018806) is N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzamide.

What is the SMILES notation for N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzamide?

The canonical SMILES for N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzamide is COc1ccc(-c2nnc(NC(=O)c3ccccc3NC(=O)/C=C/c3cccc([N+](=O)[O-])c3)s2)cc1.

What is the InChIKey of N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzamide?

The InChIKey is ZBYIFVSSQQTPHF-NTEUORMPSA-N. The full InChI is InChI=1S/C25H19N5O5S/c1-35-19-12-10-17(11-13-19)24-28-29-25(36-24)27-23(32)20-7-2-3-8-21(20)26-22(31)14-9-16-5-4-6-18(15-16)30(33)34/h2-15H,1H3,(H,26,31)(H,27,29,32)/b14-9+.

What are the key properties of N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzamide?

N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzamide has a molecular weight of 501.52 g/mol, XLogP of 5.03, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzamide is sourced from PubChem (CID 45018806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).