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

C18H15N3O3S2 — CID 53262156

IUPAC2-(2-hydroxyethyl)-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(CCO)C3=O)s1
InChIInChI=1S/C18H15N3O3S2/c22-6-5-21-9-11-7-10(1-3-13(11)17(21)24)15-4-2-12(26-15)8-14-16(23)20-18(25)19-14/h1-4,7-8,22H,5-6,9H2,(H2,19,20,23,25)/b14-8+
InChIKeyUKVLKQYDDIWZSD-RIYZIHGNSA-N
MW385.47 g/mol
LogP1.71
Rot. Bonds4

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

2-(2-hydroxyethyl)-5-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]-3H-isoindol-1-one (PubChem CID 53262156) has the molecular formula C18H15N3O3S2 and a molecular weight of 385.47 g/mol. Its IUPAC name is 2-(2-hydroxyethyl)-5-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-(2-hydroxyethyl)-5-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]-3H-isoindol-1-one
PubChem CID53262156
Molecular FormulaC18H15N3O3S2
Molecular Weight385.47 g/mol
Exact Mass385.06
IUPAC Name2-(2-hydroxyethyl)-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(CCO)C3=O)s1
InChIInChI=1S/C18H15N3O3S2/c22-6-5-21-9-11-7-10(1-3-13(11)17(21)24)15-4-2-12(26-15)8-14-16(23)20-18(25)19-14/h1-4,7-8,22H,5-6,9H2,(H2,19,20,23,25)/b14-8+
InChIKeyUKVLKQYDDIWZSD-RIYZIHGNSA-N
XLogP1.71
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(2-hydroxyethyl)-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-hydroxyethyl)-5-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]-3H-isoindol-1-one?
The IUPAC name of 2-(2-hydroxyethyl)-5-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]-3H-isoindol-1-one (CID 53262156) is 2-(2-hydroxyethyl)-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-hydroxyethyl)-5-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]-3H-isoindol-1-one?
The canonical SMILES for 2-(2-hydroxyethyl)-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(CCO)C3=O)s1.
What is the InChIKey of 2-(2-hydroxyethyl)-5-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]-3H-isoindol-1-one?
The InChIKey is UKVLKQYDDIWZSD-RIYZIHGNSA-N. The full InChI is InChI=1S/C18H15N3O3S2/c22-6-5-21-9-11-7-10(1-3-13(11)17(21)24)15-4-2-12(26-15)8-14-16(23)20-18(25)19-14/h1-4,7-8,22H,5-6,9H2,(H2,19,20,23,25)/b14-8+.
What are the key properties of 2-(2-hydroxyethyl)-5-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]-3H-isoindol-1-one?
2-(2-hydroxyethyl)-5-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]-3H-isoindol-1-one has a molecular weight of 385.47 g/mol, XLogP of 1.71, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxyethyl)-5-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]-3H-isoindol-1-one is sourced from PubChem (CID 53262156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).