2-(4-methoxyphenyl)-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-1-one

C13H14N2O2S — CID 4842742

IUPAC2-(4-methoxyphenyl)-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-1-one
SMILESCOc1ccc(N2C(=O)C3CCCN3C2=S)cc1
InChIInChI=1S/C13H14N2O2S/c1-17-10-6-4-9(5-7-10)15-12(16)11-3-2-8-14(11)13(15)18/h4-7,11H,2-3,8H2,1H3
InChIKeyNZXQWHUSFAKFSB-UHFFFAOYSA-N
MW262.33 g/mol
LogP1.79
Rot. Bonds2

About 2-(4-methoxyphenyl)-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-1-one

2-(4-methoxyphenyl)-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-1-one (PubChem CID 4842742) has the molecular formula C13H14N2O2S and a molecular weight of 262.33 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-1-one.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-1-one
PubChem CID4842742
Molecular FormulaC13H14N2O2S
Molecular Weight262.33 g/mol
Exact Mass262.08
IUPAC Name2-(4-methoxyphenyl)-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-1-one
SMILESCOc1ccc(N2C(=O)C3CCCN3C2=S)cc1
InChIInChI=1S/C13H14N2O2S/c1-17-10-6-4-9(5-7-10)15-12(16)11-3-2-8-14(11)13(15)18/h4-7,11H,2-3,8H2,1H3
InChIKeyNZXQWHUSFAKFSB-UHFFFAOYSA-N
XLogP1.79
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-1-one?
The IUPAC name of 2-(4-methoxyphenyl)-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-1-one (CID 4842742) is 2-(4-methoxyphenyl)-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-1-one.
What is the SMILES notation for 2-(4-methoxyphenyl)-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-1-one?
The canonical SMILES for 2-(4-methoxyphenyl)-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-1-one is COc1ccc(N2C(=O)C3CCCN3C2=S)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-1-one?
The InChIKey is NZXQWHUSFAKFSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2S/c1-17-10-6-4-9(5-7-10)15-12(16)11-3-2-8-14(11)13(15)18/h4-7,11H,2-3,8H2,1H3.
What are the key properties of 2-(4-methoxyphenyl)-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-1-one?
2-(4-methoxyphenyl)-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-1-one has a molecular weight of 262.33 g/mol, XLogP of 1.79, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-1-one is sourced from PubChem (CID 4842742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).