4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-(5-nitrofuran-2-yl)-1-(1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one

C16H10N4O7S — CID 146023292

IUPAC4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-(5-nitrofuran-2-yl)-1-(1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one
SMILESCc1ccc(C(=O)C2=C(O)C(=O)N(c3nncs3)C2c2ccc([N+](=O)[O-])o2)o1
InChIInChI=1S/C16H10N4O7S/c1-7-2-3-9(26-7)13(21)11-12(8-4-5-10(27-8)20(24)25)19(15(23)14(11)22)16-18-17-6-28-16/h2-6,12,22H,1H3
InChIKeyIQCZQLOXHSVRHB-UHFFFAOYSA-N
MW402.34 g/mol
LogP2.72
Rot. Bonds5

About 4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-(5-nitrofuran-2-yl)-1-(1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one

4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-(5-nitrofuran-2-yl)-1-(1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one (PubChem CID 146023292) has the molecular formula C16H10N4O7S and a molecular weight of 402.34 g/mol. Its IUPAC name is 4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-(5-nitrofuran-2-yl)-1-(1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-(5-nitrofuran-2-yl)-1-(1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one
PubChem CID146023292
Molecular FormulaC16H10N4O7S
Molecular Weight402.34 g/mol
Exact Mass402.03
IUPAC Name4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-(5-nitrofuran-2-yl)-1-(1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one
SMILESCc1ccc(C(=O)C2=C(O)C(=O)N(c3nncs3)C2c2ccc([N+](=O)[O-])o2)o1
InChIInChI=1S/C16H10N4O7S/c1-7-2-3-9(26-7)13(21)11-12(8-4-5-10(27-8)20(24)25)19(15(23)14(11)22)16-18-17-6-28-16/h2-6,12,22H,1H3
InChIKeyIQCZQLOXHSVRHB-UHFFFAOYSA-N
XLogP2.72
TPSA152.81 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.34
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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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Related Compounds

4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-(4-propan-2-ylphenyl)-1-(1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one
CID 146023269
2-(3,4-difluorophenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-(1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one
CID 146023313
4-hydroxy-2-(2-methoxyphenyl)-3-(5-methylfuran-2-carbonyl)-1-(1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one
CID 146023225
4-hydroxy-2-(2-hydroxy-3-methoxyphenyl)-3-(5-methylfuran-2-carbonyl)-1-(1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one
CID 146023229
(2S)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-(5-methyl-1,2-oxazol-3-yl)-2-(4-nitrophenyl)-2H-pyrrol-5-one
CID 7473784
4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2-(3-nitrophenyl)-2H-pyrrol-5-one
CID 58285967
4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-(6-nitro-1,3-benzothiazol-2-yl)-2-phenyl-2H-pyrrol-5-one
CID 58285998
4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(3-nitrophenyl)-2H-pyrrol-5-one
CID 18814013
4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-(4-methylphenyl)-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2H-pyrrol-5-one
CID 18814012
1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-(3-nitrophenyl)-2H-pyrrol-5-one
CID 18815366
1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-(5-methylfuran-2-yl)-2H-pyrrol-5-one
CID 3424055
4-hydroxy-2-(4-methylphenyl)-1-(1,3,4-thiadiazol-2-yl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 2891577

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-(5-nitrofuran-2-yl)-1-(1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one?
The IUPAC name of 4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-(5-nitrofuran-2-yl)-1-(1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one (CID 146023292) is 4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-(5-nitrofuran-2-yl)-1-(1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one.
What is the SMILES notation for 4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-(5-nitrofuran-2-yl)-1-(1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one?
The canonical SMILES for 4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-(5-nitrofuran-2-yl)-1-(1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one is Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nncs3)C2c2ccc([N+](=O)[O-])o2)o1.
What is the InChIKey of 4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-(5-nitrofuran-2-yl)-1-(1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one?
The InChIKey is IQCZQLOXHSVRHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N4O7S/c1-7-2-3-9(26-7)13(21)11-12(8-4-5-10(27-8)20(24)25)19(15(23)14(11)22)16-18-17-6-28-16/h2-6,12,22H,1H3.
What are the key properties of 4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-(5-nitrofuran-2-yl)-1-(1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one?
4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-(5-nitrofuran-2-yl)-1-(1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one has a molecular weight of 402.34 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-(5-nitrofuran-2-yl)-1-(1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one is sourced from PubChem (CID 146023292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).