[4,5-dihydroxy-2-(3-nitrophenyl)-1-(1,3,4-thiadiazol-2-yl)pyrrol-3-yl]-phenylmethanone

C19H12N4O5S — CID 123659887

IUPAC[4,5-dihydroxy-2-(3-nitrophenyl)-1-(1,3,4-thiadiazol-2-yl)pyrrol-3-yl]-phenylmethanone
SMILESO=C(c1ccccc1)c1c(O)c(O)n(-c2nncs2)c1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H12N4O5S/c24-16(11-5-2-1-3-6-11)14-15(12-7-4-8-13(9-12)23(27)28)22(18(26)17(14)25)19-21-20-10-29-19/h1-10,25-26H
InChIKeyZQNYNLINSMXHRG-UHFFFAOYSA-N
MW408.40 g/mol
LogP3.55
Rot. Bonds5

About [4,5-dihydroxy-2-(3-nitrophenyl)-1-(1,3,4-thiadiazol-2-yl)pyrrol-3-yl]-phenylmethanone

[4,5-dihydroxy-2-(3-nitrophenyl)-1-(1,3,4-thiadiazol-2-yl)pyrrol-3-yl]-phenylmethanone (PubChem CID 123659887) has the molecular formula C19H12N4O5S and a molecular weight of 408.40 g/mol. Its IUPAC name is [4,5-dihydroxy-2-(3-nitrophenyl)-1-(1,3,4-thiadiazol-2-yl)pyrrol-3-yl]-phenylmethanone.

Molecular Properties

Compound Name[4,5-dihydroxy-2-(3-nitrophenyl)-1-(1,3,4-thiadiazol-2-yl)pyrrol-3-yl]-phenylmethanone
PubChem CID123659887
Molecular FormulaC19H12N4O5S
Molecular Weight408.40 g/mol
Exact Mass408.05
IUPAC Name[4,5-dihydroxy-2-(3-nitrophenyl)-1-(1,3,4-thiadiazol-2-yl)pyrrol-3-yl]-phenylmethanone
SMILESO=C(c1ccccc1)c1c(O)c(O)n(-c2nncs2)c1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H12N4O5S/c24-16(11-5-2-1-3-6-11)14-15(12-7-4-8-13(9-12)23(27)28)22(18(26)17(14)25)19-21-20-10-29-19/h1-10,25-26H
InChIKeyZQNYNLINSMXHRG-UHFFFAOYSA-N
XLogP3.55
TPSA131.38 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.40
LogP ≤ 53.55
H-Bond Donors ≤ 52
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'}

Analyze [4,5-dihydroxy-2-(3-nitrophenyl)-1-(1,3,4-thiadiazol-2-yl)pyrrol-3-yl]-phenylmethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-(6-fluoro-1,3-benzothiazol-2-yl)-4,5-dihydroxy-2-(3-nitrophenyl)pyrrol-3-yl]-phenylmethanone
CID 123890534
(5R)-4-[hydroxy(phenyl)methylidene]-5-(3-nitrophenyl)-1-(1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
CID 39853058
1,1'-biphenyl;1,3-dinitrobenzene
CID 174540087
(3-nitrophenyl)-phenylmethanone;thiourea
CID 174541528
[4,5-dihydroxy-2-(4-nitrophenyl)-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-(4-ethoxyphenyl)methanone
CID 123945953
bis[2-(3-nitrophenyl)-4-pyridinyl]methanone
CID 141011336
1-(3-nitrophenyl)-3-phenylbenzene
CID 12623202
[2-(3-nitrophenyl)naphthalen-1-yl]-phenylmethanone
CID 46928614
benzoyl bromide;1,3-dinitrobenzene
CID 174634067
formic acid;1-nitro-3-phenylbenzene
CID 158057338
N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]-2-oxo-2-phenylacetamide
CID 155925494
(3-nitrophenyl)-(4-phenyl-1,2,4-triazol-3-yl)methanone
CID 163853349

Frequently Asked Questions

What is the IUPAC name of [4,5-dihydroxy-2-(3-nitrophenyl)-1-(1,3,4-thiadiazol-2-yl)pyrrol-3-yl]-phenylmethanone?
The IUPAC name of [4,5-dihydroxy-2-(3-nitrophenyl)-1-(1,3,4-thiadiazol-2-yl)pyrrol-3-yl]-phenylmethanone (CID 123659887) is [4,5-dihydroxy-2-(3-nitrophenyl)-1-(1,3,4-thiadiazol-2-yl)pyrrol-3-yl]-phenylmethanone.
What is the SMILES notation for [4,5-dihydroxy-2-(3-nitrophenyl)-1-(1,3,4-thiadiazol-2-yl)pyrrol-3-yl]-phenylmethanone?
The canonical SMILES for [4,5-dihydroxy-2-(3-nitrophenyl)-1-(1,3,4-thiadiazol-2-yl)pyrrol-3-yl]-phenylmethanone is O=C(c1ccccc1)c1c(O)c(O)n(-c2nncs2)c1-c1cccc([N+](=O)[O-])c1.
What is the InChIKey of [4,5-dihydroxy-2-(3-nitrophenyl)-1-(1,3,4-thiadiazol-2-yl)pyrrol-3-yl]-phenylmethanone?
The InChIKey is ZQNYNLINSMXHRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12N4O5S/c24-16(11-5-2-1-3-6-11)14-15(12-7-4-8-13(9-12)23(27)28)22(18(26)17(14)25)19-21-20-10-29-19/h1-10,25-26H.
What are the key properties of [4,5-dihydroxy-2-(3-nitrophenyl)-1-(1,3,4-thiadiazol-2-yl)pyrrol-3-yl]-phenylmethanone?
[4,5-dihydroxy-2-(3-nitrophenyl)-1-(1,3,4-thiadiazol-2-yl)pyrrol-3-yl]-phenylmethanone has a molecular weight of 408.40 g/mol, XLogP of 3.55, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4,5-dihydroxy-2-(3-nitrophenyl)-1-(1,3,4-thiadiazol-2-yl)pyrrol-3-yl]-phenylmethanone is sourced from PubChem (CID 123659887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).