5-[5-[(Z)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-3-yl]-2,3-dihydroisoindol-1-one

C16H11N3O2S2 — CID 53261898

IUPAC5-[5-[(Z)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-3-yl]-2,3-dihydroisoindol-1-one
SMILESO=C1NC(=S)N/C1=C\c1cc(-c2ccc3c(c2)CNC3=O)cs1
InChIInChI=1S/C16H11N3O2S2/c20-14-12-2-1-8(3-9(12)6-17-14)10-4-11(23-7-10)5-13-15(21)19-16(22)18-13/h1-5,7H,6H2,(H,17,20)(H2,18,19,21,22)/b13-5-
InChIKeyAMTZZDGWXSGTKT-ACAGNQJTSA-N
MW341.42 g/mol
LogP2.00
Rot. Bonds2

About 5-[5-[(Z)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-3-yl]-2,3-dihydroisoindol-1-one

5-[5-[(Z)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-3-yl]-2,3-dihydroisoindol-1-one (PubChem CID 53261898) has the molecular formula C16H11N3O2S2 and a molecular weight of 341.42 g/mol. Its IUPAC name is 5-[5-[(Z)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-3-yl]-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name5-[5-[(Z)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-3-yl]-2,3-dihydroisoindol-1-one
PubChem CID53261898
Molecular FormulaC16H11N3O2S2
Molecular Weight341.42 g/mol
Exact Mass341.03
IUPAC Name5-[5-[(Z)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-3-yl]-2,3-dihydroisoindol-1-one
SMILESO=C1NC(=S)N/C1=C\c1cc(-c2ccc3c(c2)CNC3=O)cs1
InChIInChI=1S/C16H11N3O2S2/c20-14-12-2-1-8(3-9(12)6-17-14)10-4-11(23-7-10)5-13-15(21)19-16(22)18-13/h1-5,7H,6H2,(H,17,20)(H2,18,19,21,22)/b13-5-
InChIKeyAMTZZDGWXSGTKT-ACAGNQJTSA-N
XLogP2.00
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.42
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[(Z)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-3-yl]-2,3-dihydroisoindol-1-one?
The IUPAC name of 5-[5-[(Z)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-3-yl]-2,3-dihydroisoindol-1-one (CID 53261898) is 5-[5-[(Z)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-3-yl]-2,3-dihydroisoindol-1-one.
What is the SMILES notation for 5-[5-[(Z)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-3-yl]-2,3-dihydroisoindol-1-one?
The canonical SMILES for 5-[5-[(Z)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-3-yl]-2,3-dihydroisoindol-1-one is O=C1NC(=S)N/C1=C\c1cc(-c2ccc3c(c2)CNC3=O)cs1.
What is the InChIKey of 5-[5-[(Z)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-3-yl]-2,3-dihydroisoindol-1-one?
The InChIKey is AMTZZDGWXSGTKT-ACAGNQJTSA-N. The full InChI is InChI=1S/C16H11N3O2S2/c20-14-12-2-1-8(3-9(12)6-17-14)10-4-11(23-7-10)5-13-15(21)19-16(22)18-13/h1-5,7H,6H2,(H,17,20)(H2,18,19,21,22)/b13-5-.
What are the key properties of 5-[5-[(Z)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-3-yl]-2,3-dihydroisoindol-1-one?
5-[5-[(Z)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-3-yl]-2,3-dihydroisoindol-1-one has a molecular weight of 341.42 g/mol, XLogP of 2.00, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(Z)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-3-yl]-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 53261898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).