N-[(5-acetyl-3-phenyl-1,3,4-thiadiazol-2-ylidene)amino]-5-(1-benzofuran-2-yl)-1-phenylpyrazole-3-carboxamide

C28H20N6O3S — CID 74834541

About N-[(5-acetyl-3-phenyl-1,3,4-thiadiazol-2-ylidene)amino]-5-(1-benzofuran-2-yl)-1-phenylpyrazole-3-carboxamide

N-[(5-acetyl-3-phenyl-1,3,4-thiadiazol-2-ylidene)amino]-5-(1-benzofuran-2-yl)-1-phenylpyrazole-3-carboxamide (PubChem CID 74834541) has the molecular formula C28H20N6O3S and a molecular weight of 520.57 g/mol. Its IUPAC name is N-[(5-acetyl-3-phenyl-1,3,4-thiadiazol-2-ylidene)amino]-5-(1-benzofuran-2-yl)-1-phenylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(5-acetyl-3-phenyl-1,3,4-thiadiazol-2-ylidene)amino]-5-(1-benzofuran-2-yl)-1-phenylpyrazole-3-carboxamide
• PubChem CID: 74834541
• Molecular Formula: C28H20N6O3S
• Molecular Weight: 520.57 g/mol
• Exact Mass: 520.13
• IUPAC Name: N-[(5-acetyl-3-phenyl-1,3,4-thiadiazol-2-ylidene)amino]-5-(1-benzofuran-2-yl)-1-phenylpyrazole-3-carboxamide
• SMILES: CC(=O)c1nn(-c2ccccc2)c(=NNC(=O)c2cc(-c3cc4ccccc4o3)n(-c3ccccc3)n2)s1
• InChI: InChI=1S/C28H20N6O3S/c1-18(35)27-32-34(21-13-6-3-7-14-21)28(38-27)30-29-26(36)22-17-23(33(31-22)20-11-4-2-5-12-20)25-16-19-10-8-9-15-24(19)37-25/h2-17H,1H3,(H,29,36)
• InChIKey: VLUCUYKOLNKGDA-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 107.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.57
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(5-acetyl-3-phenyl-1,3,4-thiadiazol-2-ylidene)amino]-5-(1-benzofuran-2-yl)-1-phenylpyrazole-3-carboxamide?

The IUPAC name of N-[(5-acetyl-3-phenyl-1,3,4-thiadiazol-2-ylidene)amino]-5-(1-benzofuran-2-yl)-1-phenylpyrazole-3-carboxamide (CID 74834541) is N-[(5-acetyl-3-phenyl-1,3,4-thiadiazol-2-ylidene)amino]-5-(1-benzofuran-2-yl)-1-phenylpyrazole-3-carboxamide.

What is the SMILES notation for N-[(5-acetyl-3-phenyl-1,3,4-thiadiazol-2-ylidene)amino]-5-(1-benzofuran-2-yl)-1-phenylpyrazole-3-carboxamide?

The canonical SMILES for N-[(5-acetyl-3-phenyl-1,3,4-thiadiazol-2-ylidene)amino]-5-(1-benzofuran-2-yl)-1-phenylpyrazole-3-carboxamide is CC(=O)c1nn(-c2ccccc2)c(=NNC(=O)c2cc(-c3cc4ccccc4o3)n(-c3ccccc3)n2)s1.

What is the InChIKey of N-[(5-acetyl-3-phenyl-1,3,4-thiadiazol-2-ylidene)amino]-5-(1-benzofuran-2-yl)-1-phenylpyrazole-3-carboxamide?

The InChIKey is VLUCUYKOLNKGDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20N6O3S/c1-18(35)27-32-34(21-13-6-3-7-14-21)28(38-27)30-29-26(36)22-17-23(33(31-22)20-11-4-2-5-12-20)25-16-19-10-8-9-15-24(19)37-25/h2-17H,1H3,(H,29,36).

What are the key properties of N-[(5-acetyl-3-phenyl-1,3,4-thiadiazol-2-ylidene)amino]-5-(1-benzofuran-2-yl)-1-phenylpyrazole-3-carboxamide?

N-[(5-acetyl-3-phenyl-1,3,4-thiadiazol-2-ylidene)amino]-5-(1-benzofuran-2-yl)-1-phenylpyrazole-3-carboxamide has a molecular weight of 520.57 g/mol, XLogP of 4.98, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5-acetyl-3-phenyl-1,3,4-thiadiazol-2-ylidene)amino]-5-(1-benzofuran-2-yl)-1-phenylpyrazole-3-carboxamide is sourced from PubChem (CID 74834541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).