6-bromo-5-[5-(4-nitrophenyl)furan-2-yl]imidazo[2,1-b][1,3,4]thiadiazole-2-sulfonamide

C14H8BrN5O5S2 — CID 68799443

IUPAC6-bromo-5-[5-(4-nitrophenyl)furan-2-yl]imidazo[2,1-b][1,3,4]thiadiazole-2-sulfonamide
SMILESNS(=O)(=O)c1nn2c(-c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)c(Br)nc2s1
InChIInChI=1S/C14H8BrN5O5S2/c15-12-11(19-13(17-12)26-14(18-19)27(16,23)24)10-6-5-9(25-10)7-1-3-8(4-2-7)20(21)22/h1-6H,(H2,16,23,24)
InChIKeyPAAAOSWJOHSYDJ-UHFFFAOYSA-N
MW470.29 g/mol
LogP3.04
Rot. Bonds4

About 6-bromo-5-[5-(4-nitrophenyl)furan-2-yl]imidazo[2,1-b][1,3,4]thiadiazole-2-sulfonamide

6-bromo-5-[5-(4-nitrophenyl)furan-2-yl]imidazo[2,1-b][1,3,4]thiadiazole-2-sulfonamide (PubChem CID 68799443) has the molecular formula C14H8BrN5O5S2 and a molecular weight of 470.29 g/mol. Its IUPAC name is 6-bromo-5-[5-(4-nitrophenyl)furan-2-yl]imidazo[2,1-b][1,3,4]thiadiazole-2-sulfonamide.

Molecular Properties

Compound Name6-bromo-5-[5-(4-nitrophenyl)furan-2-yl]imidazo[2,1-b][1,3,4]thiadiazole-2-sulfonamide
PubChem CID68799443
Molecular FormulaC14H8BrN5O5S2
Molecular Weight470.29 g/mol
Exact Mass468.92
IUPAC Name6-bromo-5-[5-(4-nitrophenyl)furan-2-yl]imidazo[2,1-b][1,3,4]thiadiazole-2-sulfonamide
SMILESNS(=O)(=O)c1nn2c(-c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)c(Br)nc2s1
InChIInChI=1S/C14H8BrN5O5S2/c15-12-11(19-13(17-12)26-14(18-19)27(16,23)24)10-6-5-9(25-10)7-1-3-8(4-2-7)20(21)22/h1-6H,(H2,16,23,24)
InChIKeyPAAAOSWJOHSYDJ-UHFFFAOYSA-N
XLogP3.04
TPSA146.63 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.29
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-5-[5-(4-nitrophenyl)furan-2-yl]imidazo[2,1-b][1,3,4]thiadiazole-2-sulfonamide?
The IUPAC name of 6-bromo-5-[5-(4-nitrophenyl)furan-2-yl]imidazo[2,1-b][1,3,4]thiadiazole-2-sulfonamide (CID 68799443) is 6-bromo-5-[5-(4-nitrophenyl)furan-2-yl]imidazo[2,1-b][1,3,4]thiadiazole-2-sulfonamide.
What is the SMILES notation for 6-bromo-5-[5-(4-nitrophenyl)furan-2-yl]imidazo[2,1-b][1,3,4]thiadiazole-2-sulfonamide?
The canonical SMILES for 6-bromo-5-[5-(4-nitrophenyl)furan-2-yl]imidazo[2,1-b][1,3,4]thiadiazole-2-sulfonamide is NS(=O)(=O)c1nn2c(-c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)c(Br)nc2s1.
What is the InChIKey of 6-bromo-5-[5-(4-nitrophenyl)furan-2-yl]imidazo[2,1-b][1,3,4]thiadiazole-2-sulfonamide?
The InChIKey is PAAAOSWJOHSYDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8BrN5O5S2/c15-12-11(19-13(17-12)26-14(18-19)27(16,23)24)10-6-5-9(25-10)7-1-3-8(4-2-7)20(21)22/h1-6H,(H2,16,23,24).
What are the key properties of 6-bromo-5-[5-(4-nitrophenyl)furan-2-yl]imidazo[2,1-b][1,3,4]thiadiazole-2-sulfonamide?
6-bromo-5-[5-(4-nitrophenyl)furan-2-yl]imidazo[2,1-b][1,3,4]thiadiazole-2-sulfonamide has a molecular weight of 470.29 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-5-[5-(4-nitrophenyl)furan-2-yl]imidazo[2,1-b][1,3,4]thiadiazole-2-sulfonamide is sourced from PubChem (CID 68799443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).