2-(2,3-dihydroxypropyl)-5-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]-3H-isoindol-1-one

C19H17N3O4S2 — CID 72793166

IUPAC2-(2,3-dihydroxypropyl)-5-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]-3H-isoindol-1-one
SMILESO=C1NC(=S)N/C1=C/c1ccc(-c2ccc3c(c2)CN(CC(O)CO)C3=O)s1
InChIInChI=1S/C19H17N3O4S2/c23-9-12(24)8-22-7-11-5-10(1-3-14(11)18(22)26)16-4-2-13(28-16)6-15-17(25)21-19(27)20-15/h1-6,12,23-24H,7-9H2,(H2,20,21,25,27)/b15-6+
InChIKeyKARLBBDKXBQKDM-GIDUJCDVSA-N
MW415.50 g/mol
LogP1.07
Rot. Bonds5

About 2-(2,3-dihydroxypropyl)-5-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]-3H-isoindol-1-one

2-(2,3-dihydroxypropyl)-5-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]-3H-isoindol-1-one (PubChem CID 72793166) has the molecular formula C19H17N3O4S2 and a molecular weight of 415.50 g/mol. Its IUPAC name is 2-(2,3-dihydroxypropyl)-5-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-(2,3-dihydroxypropyl)-5-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]-3H-isoindol-1-one
PubChem CID72793166
Molecular FormulaC19H17N3O4S2
Molecular Weight415.50 g/mol
Exact Mass415.07
IUPAC Name2-(2,3-dihydroxypropyl)-5-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]-3H-isoindol-1-one
SMILESO=C1NC(=S)N/C1=C/c1ccc(-c2ccc3c(c2)CN(CC(O)CO)C3=O)s1
InChIInChI=1S/C19H17N3O4S2/c23-9-12(24)8-22-7-11-5-10(1-3-14(11)18(22)26)16-4-2-13(28-16)6-15-17(25)21-19(27)20-15/h1-6,12,23-24H,7-9H2,(H2,20,21,25,27)/b15-6+
InChIKeyKARLBBDKXBQKDM-GIDUJCDVSA-N
XLogP1.07
TPSA101.90 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.50
LogP ≤ 51.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2-(2,3-dihydroxypropyl)-5-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]-3H-isoindol-1-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydroxypropyl)-5-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]-3H-isoindol-1-one?
The IUPAC name of 2-(2,3-dihydroxypropyl)-5-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]-3H-isoindol-1-one (CID 72793166) is 2-(2,3-dihydroxypropyl)-5-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]-3H-isoindol-1-one.
What is the SMILES notation for 2-(2,3-dihydroxypropyl)-5-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]-3H-isoindol-1-one?
The canonical SMILES for 2-(2,3-dihydroxypropyl)-5-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]-3H-isoindol-1-one is O=C1NC(=S)N/C1=C/c1ccc(-c2ccc3c(c2)CN(CC(O)CO)C3=O)s1.
What is the InChIKey of 2-(2,3-dihydroxypropyl)-5-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]-3H-isoindol-1-one?
The InChIKey is KARLBBDKXBQKDM-GIDUJCDVSA-N. The full InChI is InChI=1S/C19H17N3O4S2/c23-9-12(24)8-22-7-11-5-10(1-3-14(11)18(22)26)16-4-2-13(28-16)6-15-17(25)21-19(27)20-15/h1-6,12,23-24H,7-9H2,(H2,20,21,25,27)/b15-6+.
What are the key properties of 2-(2,3-dihydroxypropyl)-5-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]-3H-isoindol-1-one?
2-(2,3-dihydroxypropyl)-5-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]-3H-isoindol-1-one has a molecular weight of 415.50 g/mol, XLogP of 1.07, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydroxypropyl)-5-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]-3H-isoindol-1-one is sourced from PubChem (CID 72793166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).