1-(2-hydroxyethyl)-3-[3-(2-phenyl-1,3-thiazol-4-yl)anilino]pyrrole-2,5-dione

C21H17N3O3S — CID 168557915

IUPAC1-(2-hydroxyethyl)-3-[3-(2-phenyl-1,3-thiazol-4-yl)anilino]pyrrole-2,5-dione
SMILESO=C1C=C(Nc2cccc(-c3csc(-c4ccccc4)n3)c2)C(=O)N1CCO
InChIInChI=1S/C21H17N3O3S/c25-10-9-24-19(26)12-17(21(24)27)22-16-8-4-7-15(11-16)18-13-28-20(23-18)14-5-2-1-3-6-14/h1-8,11-13,22,25H,9-10H2
InChIKeyFQAHEJFSKSMZTB-UHFFFAOYSA-N
MW391.45 g/mol
LogP3.13
Rot. Bonds6

About 1-(2-hydroxyethyl)-3-[3-(2-phenyl-1,3-thiazol-4-yl)anilino]pyrrole-2,5-dione

1-(2-hydroxyethyl)-3-[3-(2-phenyl-1,3-thiazol-4-yl)anilino]pyrrole-2,5-dione (PubChem CID 168557915) has the molecular formula C21H17N3O3S and a molecular weight of 391.45 g/mol. Its IUPAC name is 1-(2-hydroxyethyl)-3-[3-(2-phenyl-1,3-thiazol-4-yl)anilino]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(2-hydroxyethyl)-3-[3-(2-phenyl-1,3-thiazol-4-yl)anilino]pyrrole-2,5-dione
PubChem CID168557915
Molecular FormulaC21H17N3O3S
Molecular Weight391.45 g/mol
Exact Mass391.10
IUPAC Name1-(2-hydroxyethyl)-3-[3-(2-phenyl-1,3-thiazol-4-yl)anilino]pyrrole-2,5-dione
SMILESO=C1C=C(Nc2cccc(-c3csc(-c4ccccc4)n3)c2)C(=O)N1CCO
InChIInChI=1S/C21H17N3O3S/c25-10-9-24-19(26)12-17(21(24)27)22-16-8-4-7-15(11-16)18-13-28-20(23-18)14-5-2-1-3-6-14/h1-8,11-13,22,25H,9-10H2
InChIKeyFQAHEJFSKSMZTB-UHFFFAOYSA-N
XLogP3.13
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(2-hydroxyethyl)-3-[4-(2-phenyl-1,3-thiazol-4-yl)anilino]pyrrole-2,5-dione
CID 168557966
1-(2-hydroxyethyl)-3-[3-(6-iodoimidazo[1,2-a]pyridin-2-yl)anilino]pyrrole-2,5-dione
CID 168557338
3-[3-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168558080
1-(2-hydroxyethyl)-3-[3-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)anilino]pyrrole-2,5-dione
CID 168557973
1-(2-hydroxyethyl)-3-[4-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]anilino]pyrrole-2,5-dione
CID 168559429
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
3-[3-(4-bromo-1-methylpyrazol-5-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168556877
1-(2-hydroxyethyl)-3-[3-(1,3,4-thiadiazol-2-yloxy)anilino]pyrrole-2,5-dione
CID 168559149
1-(2-hydroxyethyl)-3-[4-(2-morpholin-4-yl-1,3-thiazol-4-yl)anilino]pyrrole-2,5-dione
CID 168558600
1-(2-hydroxyethyl)-3-[4-[5-(hydroxymethyl)-1,2-oxazol-3-yl]anilino]pyrrole-2,5-dione
CID 168557551
3-[3-(3-fluoro-4-methoxyphenyl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168557935
N-[3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]-2-methylbenzamide
CID 168558655

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxyethyl)-3-[3-(2-phenyl-1,3-thiazol-4-yl)anilino]pyrrole-2,5-dione?
The IUPAC name of 1-(2-hydroxyethyl)-3-[3-(2-phenyl-1,3-thiazol-4-yl)anilino]pyrrole-2,5-dione (CID 168557915) is 1-(2-hydroxyethyl)-3-[3-(2-phenyl-1,3-thiazol-4-yl)anilino]pyrrole-2,5-dione.
What is the SMILES notation for 1-(2-hydroxyethyl)-3-[3-(2-phenyl-1,3-thiazol-4-yl)anilino]pyrrole-2,5-dione?
The canonical SMILES for 1-(2-hydroxyethyl)-3-[3-(2-phenyl-1,3-thiazol-4-yl)anilino]pyrrole-2,5-dione is O=C1C=C(Nc2cccc(-c3csc(-c4ccccc4)n3)c2)C(=O)N1CCO.
What is the InChIKey of 1-(2-hydroxyethyl)-3-[3-(2-phenyl-1,3-thiazol-4-yl)anilino]pyrrole-2,5-dione?
The InChIKey is FQAHEJFSKSMZTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O3S/c25-10-9-24-19(26)12-17(21(24)27)22-16-8-4-7-15(11-16)18-13-28-20(23-18)14-5-2-1-3-6-14/h1-8,11-13,22,25H,9-10H2.
What are the key properties of 1-(2-hydroxyethyl)-3-[3-(2-phenyl-1,3-thiazol-4-yl)anilino]pyrrole-2,5-dione?
1-(2-hydroxyethyl)-3-[3-(2-phenyl-1,3-thiazol-4-yl)anilino]pyrrole-2,5-dione has a molecular weight of 391.45 g/mol, XLogP of 3.13, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxyethyl)-3-[3-(2-phenyl-1,3-thiazol-4-yl)anilino]pyrrole-2,5-dione is sourced from PubChem (CID 168557915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).