pentakis(7-bromo-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-oxochromene-2-carboxamide);N,N-dimethylformamide

C73H57Br5N16O16S10 — CID 175653197

About pentakis(7-bromo-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-oxochromene-2-carboxamide);N,N-dimethylformamide

pentakis(7-bromo-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-oxochromene-2-carboxamide);N,N-dimethylformamide (PubChem CID 175653197) has the molecular formula C73H57Br5N16O16S10 and a molecular weight of 2134.54 g/mol. Its IUPAC name is pentakis(7-bromo-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-oxochromene-2-carboxamide);N,N-dimethylformamide.

Molecular Properties

• Compound Name: pentakis(7-bromo-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-oxochromene-2-carboxamide);N,N-dimethylformamide
• PubChem CID: 175653197
• Molecular Formula: C73H57Br5N16O16S10
• Molecular Weight: 2134.54 g/mol
• Exact Mass: 2127.73
• IUPAC Name: pentakis(7-bromo-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-oxochromene-2-carboxamide);N,N-dimethylformamide
• SMILES: CCSc1nnc(NC(=O)c2cc(=O)c3ccc(Br)cc3o2)s1.CCSc1nnc(NC(=O)c2cc(=O)c3ccc(Br)cc3o2)s1.CCSc1nnc(NC(=O)c2cc(=O)c3ccc(Br)cc3o2)s1.CCSc1nnc(NC(=O)c2cc(=O)c3ccc(Br)cc3o2)s1.CCSc1nnc(NC(=O)c2cc(=O)c3ccc(Br)cc3o2)s1.CN(C)C=O
• InChI: InChI=1S/5C14H10BrN3O3S2.C3H7NO/c5*1-2-22-14-18-17-13(23-14)16-12(20)11-6-9(19)8-4-3-7(15)5-10(8)21-11;1-4(2)3-5/h5*3-6H,2H2,1H3,(H,16,17,20);3H,1-2H3
• InChIKey: ISCSRGHIMBFHCK-UHFFFAOYSA-N
• XLogP: 18.56
• TPSA: 445.76 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 36
• Rotatable Bonds: 21
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2134.54
LogP ≤ 5	18.56
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of pentakis(7-bromo-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-oxochromene-2-carboxamide);N,N-dimethylformamide?

The IUPAC name of pentakis(7-bromo-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-oxochromene-2-carboxamide);N,N-dimethylformamide (CID 175653197) is pentakis(7-bromo-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-oxochromene-2-carboxamide);N,N-dimethylformamide.

What is the SMILES notation for pentakis(7-bromo-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-oxochromene-2-carboxamide);N,N-dimethylformamide?

The canonical SMILES for pentakis(7-bromo-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-oxochromene-2-carboxamide);N,N-dimethylformamide is CCSc1nnc(NC(=O)c2cc(=O)c3ccc(Br)cc3o2)s1.CCSc1nnc(NC(=O)c2cc(=O)c3ccc(Br)cc3o2)s1.CCSc1nnc(NC(=O)c2cc(=O)c3ccc(Br)cc3o2)s1.CCSc1nnc(NC(=O)c2cc(=O)c3ccc(Br)cc3o2)s1.CCSc1nnc(NC(=O)c2cc(=O)c3ccc(Br)cc3o2)s1.CN(C)C=O.

What is the InChIKey of pentakis(7-bromo-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-oxochromene-2-carboxamide);N,N-dimethylformamide?

The InChIKey is ISCSRGHIMBFHCK-UHFFFAOYSA-N. The full InChI is InChI=1S/5C14H10BrN3O3S2.C3H7NO/c5*1-2-22-14-18-17-13(23-14)16-12(20)11-6-9(19)8-4-3-7(15)5-10(8)21-11;1-4(2)3-5/h5*3-6H,2H2,1H3,(H,16,17,20);3H,1-2H3.

What are the key properties of pentakis(7-bromo-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-oxochromene-2-carboxamide);N,N-dimethylformamide?

pentakis(7-bromo-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-oxochromene-2-carboxamide);N,N-dimethylformamide has a molecular weight of 2134.54 g/mol, XLogP of 18.56, 21 rotatable bonds, 5 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for pentakis(7-bromo-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-oxochromene-2-carboxamide);N,N-dimethylformamide is sourced from PubChem (CID 175653197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).