N-[5-[2-[(2E)-2-[(1-benzylindol-3-yl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-2-methylbenzamide

C28H24N6O2S — CID 6870042

About N-[5-[2-[(2E)-2-[(1-benzylindol-3-yl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-2-methylbenzamide

N-[5-[2-[(2E)-2-[(1-benzylindol-3-yl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-2-methylbenzamide (PubChem CID 6870042) has the molecular formula C28H24N6O2S and a molecular weight of 508.61 g/mol. Its IUPAC name is N-[5-[2-[(2E)-2-[(1-benzylindol-3-yl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-2-methylbenzamide.

Molecular Properties

• Compound Name: N-[5-[2-[(2E)-2-[(1-benzylindol-3-yl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-2-methylbenzamide
• PubChem CID: 6870042
• Molecular Formula: C28H24N6O2S
• Molecular Weight: 508.61 g/mol
• Exact Mass: 508.17
• IUPAC Name: N-[5-[2-[(2E)-2-[(1-benzylindol-3-yl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-2-methylbenzamide
• SMILES: Cc1ccccc1C(=O)Nc1nnc(CC(=O)N/N=C/c2cn(Cc3ccccc3)c3ccccc23)s1
• InChI: InChI=1S/C28H24N6O2S/c1-19-9-5-6-12-22(19)27(36)30-28-33-32-26(37-28)15-25(35)31-29-16-21-18-34(17-20-10-3-2-4-11-20)24-14-8-7-13-23(21)24/h2-14,16,18H,15,17H2,1H3,(H,31,35)(H,30,33,36)/b29-16+
• InChIKey: DCVQTLICMACMOB-MUFRIFMGSA-N
• XLogP: 4.79
• TPSA: 101.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.61
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-[(2E)-2-[(1-benzylindol-3-yl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-2-methylbenzamide?

The IUPAC name of N-[5-[2-[(2E)-2-[(1-benzylindol-3-yl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-2-methylbenzamide (CID 6870042) is N-[5-[2-[(2E)-2-[(1-benzylindol-3-yl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-2-methylbenzamide.

What is the SMILES notation for N-[5-[2-[(2E)-2-[(1-benzylindol-3-yl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-2-methylbenzamide?

The canonical SMILES for N-[5-[2-[(2E)-2-[(1-benzylindol-3-yl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-2-methylbenzamide is Cc1ccccc1C(=O)Nc1nnc(CC(=O)N/N=C/c2cn(Cc3ccccc3)c3ccccc23)s1.

What is the InChIKey of N-[5-[2-[(2E)-2-[(1-benzylindol-3-yl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-2-methylbenzamide?

The InChIKey is DCVQTLICMACMOB-MUFRIFMGSA-N. The full InChI is InChI=1S/C28H24N6O2S/c1-19-9-5-6-12-22(19)27(36)30-28-33-32-26(37-28)15-25(35)31-29-16-21-18-34(17-20-10-3-2-4-11-20)24-14-8-7-13-23(21)24/h2-14,16,18H,15,17H2,1H3,(H,31,35)(H,30,33,36)/b29-16+.

What are the key properties of N-[5-[2-[(2E)-2-[(1-benzylindol-3-yl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-2-methylbenzamide?

N-[5-[2-[(2E)-2-[(1-benzylindol-3-yl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-2-methylbenzamide has a molecular weight of 508.61 g/mol, XLogP of 4.79, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[2-[(2E)-2-[(1-benzylindol-3-yl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-2-methylbenzamide is sourced from PubChem (CID 6870042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).