N-[5-[2-[2-[[4-[2-(4-bromophenoxy)ethoxy]phenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]furan-2-carboxamide

C24H20BrN5O5S — CID 3717615

About N-[5-[2-[2-[[4-[2-(4-bromophenoxy)ethoxy]phenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]furan-2-carboxamide

N-[5-[2-[2-[[4-[2-(4-bromophenoxy)ethoxy]phenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]furan-2-carboxamide (PubChem CID 3717615) has the molecular formula C24H20BrN5O5S and a molecular weight of 570.43 g/mol. Its IUPAC name is N-[5-[2-[2-[[4-[2-(4-bromophenoxy)ethoxy]phenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[5-[2-[2-[[4-[2-(4-bromophenoxy)ethoxy]phenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]furan-2-carboxamide
• PubChem CID: 3717615
• Molecular Formula: C24H20BrN5O5S
• Molecular Weight: 570.43 g/mol
• Exact Mass: 569.04
• IUPAC Name: N-[5-[2-[2-[[4-[2-(4-bromophenoxy)ethoxy]phenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]furan-2-carboxamide
• SMILES: O=C(Cc1nnc(NC(=O)c2ccco2)s1)NN=Cc1ccc(OCCOc2ccc(Br)cc2)cc1
• InChI: InChI=1S/C24H20BrN5O5S/c25-17-5-9-19(10-6-17)34-13-12-33-18-7-3-16(4-8-18)15-26-28-21(31)14-22-29-30-24(36-22)27-23(32)20-2-1-11-35-20/h1-11,15H,12-14H2,(H,28,31)(H,27,30,32)
• InChIKey: TUHZUMNIROQFAD-UHFFFAOYSA-N
• XLogP: 4.30
• TPSA: 127.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.43
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[2-[[4-[2-(4-bromophenoxy)ethoxy]phenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]furan-2-carboxamide?

The IUPAC name of N-[5-[2-[2-[[4-[2-(4-bromophenoxy)ethoxy]phenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]furan-2-carboxamide (CID 3717615) is N-[5-[2-[2-[[4-[2-(4-bromophenoxy)ethoxy]phenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]furan-2-carboxamide.

What is the SMILES notation for N-[5-[2-[2-[[4-[2-(4-bromophenoxy)ethoxy]phenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]furan-2-carboxamide?

The canonical SMILES for N-[5-[2-[2-[[4-[2-(4-bromophenoxy)ethoxy]phenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]furan-2-carboxamide is O=C(Cc1nnc(NC(=O)c2ccco2)s1)NN=Cc1ccc(OCCOc2ccc(Br)cc2)cc1.

What is the InChIKey of N-[5-[2-[2-[[4-[2-(4-bromophenoxy)ethoxy]phenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]furan-2-carboxamide?

The InChIKey is TUHZUMNIROQFAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20BrN5O5S/c25-17-5-9-19(10-6-17)34-13-12-33-18-7-3-16(4-8-18)15-26-28-21(31)14-22-29-30-24(36-22)27-23(32)20-2-1-11-35-20/h1-11,15H,12-14H2,(H,28,31)(H,27,30,32).

What are the key properties of N-[5-[2-[2-[[4-[2-(4-bromophenoxy)ethoxy]phenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]furan-2-carboxamide?

N-[5-[2-[2-[[4-[2-(4-bromophenoxy)ethoxy]phenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]furan-2-carboxamide has a molecular weight of 570.43 g/mol, XLogP of 4.30, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[2-[2-[[4-[2-(4-bromophenoxy)ethoxy]phenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]furan-2-carboxamide is sourced from PubChem (CID 3717615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).