[4-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]phenyl]methyl acetate

C17H14N2O3S2 — CID 53261653

IUPAC[4-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]phenyl]methyl acetate
SMILESCC(=O)OCc1ccc(-c2ccc(/C=C3/NC(=S)NC3=O)s2)cc1
InChIInChI=1S/C17H14N2O3S2/c1-10(20)22-9-11-2-4-12(5-3-11)15-7-6-13(24-15)8-14-16(21)19-17(23)18-14/h2-8H,9H2,1H3,(H2,18,19,21,23)/b14-8+
InChIKeyFKQIOJOOSXUJCH-RIYZIHGNSA-N
MW358.44 g/mol
LogP2.82
Rot. Bonds4

About [4-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]phenyl]methyl acetate

[4-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]phenyl]methyl acetate (PubChem CID 53261653) has the molecular formula C17H14N2O3S2 and a molecular weight of 358.44 g/mol. Its IUPAC name is [4-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]phenyl]methyl acetate.

Molecular Properties

Compound Name[4-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]phenyl]methyl acetate
PubChem CID53261653
Molecular FormulaC17H14N2O3S2
Molecular Weight358.44 g/mol
Exact Mass358.04
IUPAC Name[4-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]phenyl]methyl acetate
SMILESCC(=O)OCc1ccc(-c2ccc(/C=C3/NC(=S)NC3=O)s2)cc1
InChIInChI=1S/C17H14N2O3S2/c1-10(20)22-9-11-2-4-12(5-3-11)15-7-6-13(24-15)8-14-16(21)19-17(23)18-14/h2-8H,9H2,1H3,(H2,18,19,21,23)/b14-8+
InChIKeyFKQIOJOOSXUJCH-RIYZIHGNSA-N
XLogP2.82
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 [4-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]phenyl]methyl acetate?
The IUPAC name of [4-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]phenyl]methyl acetate (CID 53261653) is [4-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]phenyl]methyl acetate.
What is the SMILES notation for [4-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]phenyl]methyl acetate?
The canonical SMILES for [4-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]phenyl]methyl acetate is CC(=O)OCc1ccc(-c2ccc(/C=C3/NC(=S)NC3=O)s2)cc1.
What is the InChIKey of [4-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]phenyl]methyl acetate?
The InChIKey is FKQIOJOOSXUJCH-RIYZIHGNSA-N. The full InChI is InChI=1S/C17H14N2O3S2/c1-10(20)22-9-11-2-4-12(5-3-11)15-7-6-13(24-15)8-14-16(21)19-17(23)18-14/h2-8H,9H2,1H3,(H2,18,19,21,23)/b14-8+.
What are the key properties of [4-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]phenyl]methyl acetate?
[4-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]phenyl]methyl acetate has a molecular weight of 358.44 g/mol, XLogP of 2.82, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]phenyl]methyl acetate is sourced from PubChem (CID 53261653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).