N-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide

C21H21BrN4O3S2 — CID 19204915

About N-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide

N-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide (PubChem CID 19204915) has the molecular formula C21H21BrN4O3S2 and a molecular weight of 521.46 g/mol. Its IUPAC name is N-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
• PubChem CID: 19204915
• Molecular Formula: C21H21BrN4O3S2
• Molecular Weight: 521.46 g/mol
• Exact Mass: 520.02
• IUPAC Name: N-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
• SMILES: COc1cc(C=NNC(=O)CSc2nnc(-c3ccccc3)s2)cc(Br)c1OC(C)C
• InChI: InChI=1S/C21H21BrN4O3S2/c1-13(2)29-19-16(22)9-14(10-17(19)28-3)11-23-24-18(27)12-30-21-26-25-20(31-21)15-7-5-4-6-8-15/h4-11,13H,12H2,1-3H3,(H,24,27)
• InChIKey: FGCPJPRTYQJBOT-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 85.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.46
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide?

The IUPAC name of N-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide (CID 19204915) is N-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide.

What is the SMILES notation for N-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide?

The canonical SMILES for N-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide is COc1cc(C=NNC(=O)CSc2nnc(-c3ccccc3)s2)cc(Br)c1OC(C)C.

What is the InChIKey of N-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide?

The InChIKey is FGCPJPRTYQJBOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN4O3S2/c1-13(2)29-19-16(22)9-14(10-17(19)28-3)11-23-24-18(27)12-30-21-26-25-20(31-21)15-7-5-4-6-8-15/h4-11,13H,12H2,1-3H3,(H,24,27).

What are the key properties of N-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide?

N-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide has a molecular weight of 521.46 g/mol, XLogP of 5.01, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 19204915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).