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

C19H17N3O2S2 — CID 53261970

IUPAC5-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]-2-propyl-3H-isoindol-1-one
SMILESCCCN1Cc2cc(-c3ccc(/C=C4/NC(=S)NC4=O)s3)ccc2C1=O
InChIInChI=1S/C19H17N3O2S2/c1-2-7-22-10-12-8-11(3-5-14(12)18(22)24)16-6-4-13(26-16)9-15-17(23)21-19(25)20-15/h3-6,8-9H,2,7,10H2,1H3,(H2,20,21,23,25)/b15-9+
InChIKeyFCBNVQPCZZJZDP-OQLLNIDSSA-N
MW383.50 g/mol
LogP3.13
Rot. Bonds4

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

5-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]-2-propyl-3H-isoindol-1-one (PubChem CID 53261970) has the molecular formula C19H17N3O2S2 and a molecular weight of 383.50 g/mol. Its IUPAC name is 5-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]-2-propyl-3H-isoindol-1-one.

Molecular Properties

Compound Name5-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]-2-propyl-3H-isoindol-1-one
PubChem CID53261970
Molecular FormulaC19H17N3O2S2
Molecular Weight383.50 g/mol
Exact Mass383.08
IUPAC Name5-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]-2-propyl-3H-isoindol-1-one
SMILESCCCN1Cc2cc(-c3ccc(/C=C4/NC(=S)NC4=O)s3)ccc2C1=O
InChIInChI=1S/C19H17N3O2S2/c1-2-7-22-10-12-8-11(3-5-14(12)18(22)24)16-6-4-13(26-16)9-15-17(23)21-19(25)20-15/h3-6,8-9H,2,7,10H2,1H3,(H2,20,21,23,25)/b15-9+
InChIKeyFCBNVQPCZZJZDP-OQLLNIDSSA-N
XLogP3.13
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.50
LogP ≤ 53.13
H-Bond Donors ≤ 52
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
(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
2-(1,3-dioxoisoindol-2-yl)-N-[2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]propanamide
CID 6526481
(3S)-3-[[5-(2,4-dimethylphenyl)thiophene-2-carbonyl]-methylamino]-N-methyl-N-[(3R)-1-methylpyrrolidin-3-yl]pyrrolidine-1-carboxamide
CID 44396800
(3S)-3-[[5-(2,6-dimethylphenyl)thiophene-2-carbonyl]-methylamino]-N-methyl-N-[(3R)-1-methylpyrrolidin-3-yl]pyrrolidine-1-carboxamide
CID 44396904
N-[1-[(4-ethyl-1-piperazinyl)carbonyl]-2-(2-thienyl)vinyl]-3,4-dimethylbenzamide
CID 1802247

Frequently Asked Questions

What is the IUPAC name of 5-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]-2-propyl-3H-isoindol-1-one?
The IUPAC name of 5-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]-2-propyl-3H-isoindol-1-one (CID 53261970) is 5-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]-2-propyl-3H-isoindol-1-one.
What is the SMILES notation for 5-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]-2-propyl-3H-isoindol-1-one?
The canonical SMILES for 5-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]-2-propyl-3H-isoindol-1-one is CCCN1Cc2cc(-c3ccc(/C=C4/NC(=S)NC4=O)s3)ccc2C1=O.
What is the InChIKey of 5-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]-2-propyl-3H-isoindol-1-one?
The InChIKey is FCBNVQPCZZJZDP-OQLLNIDSSA-N. The full InChI is InChI=1S/C19H17N3O2S2/c1-2-7-22-10-12-8-11(3-5-14(12)18(22)24)16-6-4-13(26-16)9-15-17(23)21-19(25)20-15/h3-6,8-9H,2,7,10H2,1H3,(H2,20,21,23,25)/b15-9+.
What are the key properties of 5-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]-2-propyl-3H-isoindol-1-one?
5-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]-2-propyl-3H-isoindol-1-one has a molecular weight of 383.50 g/mol, XLogP of 3.13, 4 rotatable bonds, 2 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-propyl-3H-isoindol-1-one is sourced from PubChem (CID 53261970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).