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

C16H12N2O3S2 — CID 53261654

IUPACmethyl 4-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc(/C=C3/NC(=S)NC3=O)s2)cc1
InChIInChI=1S/C16H12N2O3S2/c1-21-15(20)10-4-2-9(3-5-10)13-7-6-11(23-13)8-12-14(19)18-16(22)17-12/h2-8H,1H3,(H2,17,18,19,22)/b12-8+
InChIKeyFZGIQQOPLUIPRC-XYOKQWHBSA-N
MW344.42 g/mol
LogP2.55
Rot. Bonds3

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

methyl 4-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]benzoate (PubChem CID 53261654) has the molecular formula C16H12N2O3S2 and a molecular weight of 344.42 g/mol. Its IUPAC name is methyl 4-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]benzoate
PubChem CID53261654
Molecular FormulaC16H12N2O3S2
Molecular Weight344.42 g/mol
Exact Mass344.03
IUPAC Namemethyl 4-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc(/C=C3/NC(=S)NC3=O)s2)cc1
InChIInChI=1S/C16H12N2O3S2/c1-21-15(20)10-4-2-9(3-5-10)13-7-6-11(23-13)8-12-14(19)18-16(22)17-12/h2-8H,1H3,(H2,17,18,19,22)/b12-8+
InChIKeyFZGIQQOPLUIPRC-XYOKQWHBSA-N
XLogP2.55
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 52.55
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 methyl 4-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]benzoate?
The IUPAC name of methyl 4-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]benzoate (CID 53261654) is methyl 4-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]benzoate.
What is the SMILES notation for methyl 4-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]benzoate?
The canonical SMILES for methyl 4-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]benzoate is COC(=O)c1ccc(-c2ccc(/C=C3/NC(=S)NC3=O)s2)cc1.
What is the InChIKey of methyl 4-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]benzoate?
The InChIKey is FZGIQQOPLUIPRC-XYOKQWHBSA-N. The full InChI is InChI=1S/C16H12N2O3S2/c1-21-15(20)10-4-2-9(3-5-10)13-7-6-11(23-13)8-12-14(19)18-16(22)17-12/h2-8H,1H3,(H2,17,18,19,22)/b12-8+.
What are the key properties of methyl 4-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]benzoate?
methyl 4-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]benzoate has a molecular weight of 344.42 g/mol, XLogP of 2.55, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]benzoate is sourced from PubChem (CID 53261654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).