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

C17H14N2O3S2 — CID 72793031

IUPACmethyl 2-methyl-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)cc1C
InChIInChI=1S/C17H14N2O3S2/c1-9-7-10(3-5-12(9)16(21)22-2)14-6-4-11(24-14)8-13-15(20)19-17(23)18-13/h3-8H,1-2H3,(H2,18,19,20,23)/b13-8+
InChIKeyMVSUHYHBUYKWJE-MDWZMJQESA-N
MW358.44 g/mol
LogP2.86
Rot. Bonds3

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

methyl 2-methyl-4-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]benzoate (PubChem CID 72793031) has the molecular formula C17H14N2O3S2 and a molecular weight of 358.44 g/mol. Its IUPAC name is methyl 2-methyl-4-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-methyl-4-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]benzoate
PubChem CID72793031
Molecular FormulaC17H14N2O3S2
Molecular Weight358.44 g/mol
Exact Mass358.04
IUPAC Namemethyl 2-methyl-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)cc1C
InChIInChI=1S/C17H14N2O3S2/c1-9-7-10(3-5-12(9)16(21)22-2)14-6-4-11(24-14)8-13-15(20)19-17(23)18-13/h3-8H,1-2H3,(H2,18,19,20,23)/b13-8+
InChIKeyMVSUHYHBUYKWJE-MDWZMJQESA-N
XLogP2.86
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 52.86
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 2-methyl-4-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]benzoate?
The IUPAC name of methyl 2-methyl-4-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]benzoate (CID 72793031) is methyl 2-methyl-4-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]benzoate.
What is the SMILES notation for methyl 2-methyl-4-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]benzoate?
The canonical SMILES for methyl 2-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)cc1C.
What is the InChIKey of methyl 2-methyl-4-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]benzoate?
The InChIKey is MVSUHYHBUYKWJE-MDWZMJQESA-N. The full InChI is InChI=1S/C17H14N2O3S2/c1-9-7-10(3-5-12(9)16(21)22-2)14-6-4-11(24-14)8-13-15(20)19-17(23)18-13/h3-8H,1-2H3,(H2,18,19,20,23)/b13-8+.
What are the key properties of methyl 2-methyl-4-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]benzoate?
methyl 2-methyl-4-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]benzoate has a molecular weight of 358.44 g/mol, XLogP of 2.86, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-4-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]benzoate is sourced from PubChem (CID 72793031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).