N-[5-ethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazolidin-2-ylidene]benzenesulfonamide

C24H23N7O2S2 — CID 57010492

About N-[5-ethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazolidin-2-ylidene]benzenesulfonamide

N-[5-ethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazolidin-2-ylidene]benzenesulfonamide (PubChem CID 57010492) has the molecular formula C24H23N7O2S2 and a molecular weight of 505.63 g/mol. Its IUPAC name is N-[5-ethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazolidin-2-ylidene]benzenesulfonamide.

Molecular Properties

• Compound Name: N-[5-ethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazolidin-2-ylidene]benzenesulfonamide
• PubChem CID: 57010492
• Molecular Formula: C24H23N7O2S2
• Molecular Weight: 505.63 g/mol
• Exact Mass: 505.14
• IUPAC Name: N-[5-ethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazolidin-2-ylidene]benzenesulfonamide
• SMILES: CCC1NN(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)C(=NS(=O)(=O)c2ccccc2)S1
• InChI: InChI=1S/C24H23N7O2S2/c1-2-22-27-31(24(34-22)28-35(32,33)19-8-4-3-5-9-19)16-17-12-14-18(15-13-17)20-10-6-7-11-21(20)23-25-29-30-26-23/h3-15,22,27H,2,16H2,1H3,(H,25,26,29,30)
• InChIKey: FLWPNZNFVHAOAV-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 116.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.63
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-ethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazolidin-2-ylidene]benzenesulfonamide?

The IUPAC name of N-[5-ethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazolidin-2-ylidene]benzenesulfonamide (CID 57010492) is N-[5-ethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazolidin-2-ylidene]benzenesulfonamide.

What is the SMILES notation for N-[5-ethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazolidin-2-ylidene]benzenesulfonamide?

The canonical SMILES for N-[5-ethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazolidin-2-ylidene]benzenesulfonamide is CCC1NN(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)C(=NS(=O)(=O)c2ccccc2)S1.

What is the InChIKey of N-[5-ethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazolidin-2-ylidene]benzenesulfonamide?

The InChIKey is FLWPNZNFVHAOAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N7O2S2/c1-2-22-27-31(24(34-22)28-35(32,33)19-8-4-3-5-9-19)16-17-12-14-18(15-13-17)20-10-6-7-11-21(20)23-25-29-30-26-23/h3-15,22,27H,2,16H2,1H3,(H,25,26,29,30).

What are the key properties of N-[5-ethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazolidin-2-ylidene]benzenesulfonamide?

N-[5-ethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazolidin-2-ylidene]benzenesulfonamide has a molecular weight of 505.63 g/mol, XLogP of 4.07, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-ethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazolidin-2-ylidene]benzenesulfonamide is sourced from PubChem (CID 57010492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).