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

C16H11N3O2S2 — CID 53261836

IUPAC5-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]-2,3-dihydroisoindol-1-one
SMILESO=C1NC(=S)N/C1=C/c1ccc(-c2ccc3c(c2)CNC3=O)s1
InChIInChI=1S/C16H11N3O2S2/c20-14-11-3-1-8(5-9(11)7-17-14)13-4-2-10(23-13)6-12-15(21)19-16(22)18-12/h1-6H,7H2,(H,17,20)(H2,18,19,21,22)/b12-6+
InChIKeyFKKHSRCBLXGBQH-WUXMJOGZSA-N
MW341.42 g/mol
LogP2.00
Rot. Bonds2

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

5-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]-2,3-dihydroisoindol-1-one (PubChem CID 53261836) has the molecular formula C16H11N3O2S2 and a molecular weight of 341.42 g/mol. Its IUPAC name is 5-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name5-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]-2,3-dihydroisoindol-1-one
PubChem CID53261836
Molecular FormulaC16H11N3O2S2
Molecular Weight341.42 g/mol
Exact Mass341.03
IUPAC Name5-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]-2,3-dihydroisoindol-1-one
SMILESO=C1NC(=S)N/C1=C/c1ccc(-c2ccc3c(c2)CNC3=O)s1
InChIInChI=1S/C16H11N3O2S2/c20-14-11-3-1-8(5-9(11)7-17-14)13-4-2-10(23-13)6-12-15(21)19-16(22)18-12/h1-6H,7H2,(H,17,20)(H2,18,19,21,22)/b12-6+
InChIKeyFKKHSRCBLXGBQH-WUXMJOGZSA-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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Related Compounds

2-(3-hydroxypropyl)-5-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]-3H-isoindol-1-one
CID 53259662
7-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]-3,4-dihydro-2H-isoquinolin-1-one
CID 53259663
3-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]benzamide
CID 53259669
(5E)-5-[[5-(1-oxo-2,3-dihydroisoindol-5-yl)thiophen-2-yl]methylidene]imidazolidine-2,4-dione
CID 53261837
2-Methyl-5-{5-[(e)-(5-oxo-2-thioxo-4-imidazolidinylidene)methyl]-2-thienyl}-1-isoindolinone
CID 53261968
2-ethyl-5-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]-3H-isoindol-1-one
CID 53261969
2-acetyl-5-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]-3H-isoindol-1-one
CID 53262031
2-(2-Hydroxyethyl)-5-{5-[(e)-(5-oxo-2-thioxo-4-imidazolidinylidene)methyl]-2-thienyl}-1-isoindolinone
CID 53262156
ethyl 3-oxo-6-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]-1H-isoindole-2-carboxylate
CID 72793167
4-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]benzamide
CID 53259668
N-methyl-4-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]benzamide
CID 53261775
N,N-dimethyl-4-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]benzamide
CID 53261776

Frequently Asked Questions

What is the IUPAC name of 5-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]-2,3-dihydroisoindol-1-one?
The IUPAC name of 5-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]-2,3-dihydroisoindol-1-one (CID 53261836) is 5-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]-2,3-dihydroisoindol-1-one.
What is the SMILES notation for 5-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]-2,3-dihydroisoindol-1-one?
The canonical SMILES for 5-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]-2,3-dihydroisoindol-1-one is O=C1NC(=S)N/C1=C/c1ccc(-c2ccc3c(c2)CNC3=O)s1.
What is the InChIKey of 5-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]-2,3-dihydroisoindol-1-one?
The InChIKey is FKKHSRCBLXGBQH-WUXMJOGZSA-N. The full InChI is InChI=1S/C16H11N3O2S2/c20-14-11-3-1-8(5-9(11)7-17-14)13-4-2-10(23-13)6-12-15(21)19-16(22)18-12/h1-6H,7H2,(H,17,20)(H2,18,19,21,22)/b12-6+.
What are the key properties of 5-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]-2,3-dihydroisoindol-1-one?
5-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-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-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 53261836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).