1-(2-hydroxyethyl)-3-[3-(1,3,4-thiadiazol-2-yloxy)anilino]pyrrole-2,5-dione

C14H12N4O4S — CID 168559149

IUPAC1-(2-hydroxyethyl)-3-[3-(1,3,4-thiadiazol-2-yloxy)anilino]pyrrole-2,5-dione
SMILESO=C1C=C(Nc2cccc(Oc3nncs3)c2)C(=O)N1CCO
InChIInChI=1S/C14H12N4O4S/c19-5-4-18-12(20)7-11(13(18)21)16-9-2-1-3-10(6-9)22-14-17-15-8-23-14/h1-3,6-8,16,19H,4-5H2
InChIKeyNDNAAAGHCRJGNO-UHFFFAOYSA-N
MW332.34 g/mol
LogP0.99
Rot. Bonds6

About 1-(2-hydroxyethyl)-3-[3-(1,3,4-thiadiazol-2-yloxy)anilino]pyrrole-2,5-dione

1-(2-hydroxyethyl)-3-[3-(1,3,4-thiadiazol-2-yloxy)anilino]pyrrole-2,5-dione (PubChem CID 168559149) has the molecular formula C14H12N4O4S and a molecular weight of 332.34 g/mol. Its IUPAC name is 1-(2-hydroxyethyl)-3-[3-(1,3,4-thiadiazol-2-yloxy)anilino]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(2-hydroxyethyl)-3-[3-(1,3,4-thiadiazol-2-yloxy)anilino]pyrrole-2,5-dione
PubChem CID168559149
Molecular FormulaC14H12N4O4S
Molecular Weight332.34 g/mol
Exact Mass332.06
IUPAC Name1-(2-hydroxyethyl)-3-[3-(1,3,4-thiadiazol-2-yloxy)anilino]pyrrole-2,5-dione
SMILESO=C1C=C(Nc2cccc(Oc3nncs3)c2)C(=O)N1CCO
InChIInChI=1S/C14H12N4O4S/c19-5-4-18-12(20)7-11(13(18)21)16-9-2-1-3-10(6-9)22-14-17-15-8-23-14/h1-3,6-8,16,19H,4-5H2
InChIKeyNDNAAAGHCRJGNO-UHFFFAOYSA-N
XLogP0.99
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.34
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

1-(2-hydroxyethyl)-3-[4-(3-methoxyphenoxy)anilino]pyrrole-2,5-dione
CID 168556374
1-(2-hydroxyethyl)-3-[3-(2-phenyl-1,3-thiazol-4-yl)anilino]pyrrole-2,5-dione
CID 168557915
3-[3-(dimethylamino)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168556942
4-[3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]-1,2-dimethyl-1,2,4-triazolidine-3,5-dione
CID 168557490
3-[3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]prop-2-enoic acid
CID 168559932
3-[2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenoxy]benzonitrile
CID 168558838
N-[3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]-2-methylbenzamide
CID 168558655
1-(2-hydroxyethyl)-3-[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)anilino]pyrrole-2,5-dione
CID 168560474
1-(2-hydroxyethyl)-3-[3-methoxy-5-(tetrazol-1-yl)anilino]pyrrole-2,5-dione
CID 168560505
3-[3-(3-fluoro-4-methoxyphenyl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168557935
3-[3-(4-bromo-1-methylpyrazol-5-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168556877
1-(2-hydroxyethyl)-3-[3-(6-iodoimidazo[1,2-a]pyridin-2-yl)anilino]pyrrole-2,5-dione
CID 168557338

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxyethyl)-3-[3-(1,3,4-thiadiazol-2-yloxy)anilino]pyrrole-2,5-dione?
The IUPAC name of 1-(2-hydroxyethyl)-3-[3-(1,3,4-thiadiazol-2-yloxy)anilino]pyrrole-2,5-dione (CID 168559149) is 1-(2-hydroxyethyl)-3-[3-(1,3,4-thiadiazol-2-yloxy)anilino]pyrrole-2,5-dione.
What is the SMILES notation for 1-(2-hydroxyethyl)-3-[3-(1,3,4-thiadiazol-2-yloxy)anilino]pyrrole-2,5-dione?
The canonical SMILES for 1-(2-hydroxyethyl)-3-[3-(1,3,4-thiadiazol-2-yloxy)anilino]pyrrole-2,5-dione is O=C1C=C(Nc2cccc(Oc3nncs3)c2)C(=O)N1CCO.
What is the InChIKey of 1-(2-hydroxyethyl)-3-[3-(1,3,4-thiadiazol-2-yloxy)anilino]pyrrole-2,5-dione?
The InChIKey is NDNAAAGHCRJGNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O4S/c19-5-4-18-12(20)7-11(13(18)21)16-9-2-1-3-10(6-9)22-14-17-15-8-23-14/h1-3,6-8,16,19H,4-5H2.
What are the key properties of 1-(2-hydroxyethyl)-3-[3-(1,3,4-thiadiazol-2-yloxy)anilino]pyrrole-2,5-dione?
1-(2-hydroxyethyl)-3-[3-(1,3,4-thiadiazol-2-yloxy)anilino]pyrrole-2,5-dione has a molecular weight of 332.34 g/mol, XLogP of 0.99, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxyethyl)-3-[3-(1,3,4-thiadiazol-2-yloxy)anilino]pyrrole-2,5-dione is sourced from PubChem (CID 168559149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).