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

C12H10Cl2N2OS — CID 19580397

IUPAC2-(2,5-dichlorophenyl)-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-1-one
SMILESO=C1C2CCCN2C(=S)N1c1cc(Cl)ccc1Cl
InChIInChI=1S/C12H10Cl2N2OS/c13-7-3-4-8(14)10(6-7)16-11(17)9-2-1-5-15(9)12(16)18/h3-4,6,9H,1-2,5H2
InChIKeyCHAZEHBZDDQVEZ-UHFFFAOYSA-N
MW301.20 g/mol
LogP3.09
Rot. Bonds1

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

2-(2,5-dichlorophenyl)-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-1-one (PubChem CID 19580397) has the molecular formula C12H10Cl2N2OS and a molecular weight of 301.20 g/mol. Its IUPAC name is 2-(2,5-dichlorophenyl)-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-1-one.

Molecular Properties

Compound Name2-(2,5-dichlorophenyl)-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-1-one
PubChem CID19580397
Molecular FormulaC12H10Cl2N2OS
Molecular Weight301.20 g/mol
Exact Mass299.99
IUPAC Name2-(2,5-dichlorophenyl)-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-1-one
SMILESO=C1C2CCCN2C(=S)N1c1cc(Cl)ccc1Cl
InChIInChI=1S/C12H10Cl2N2OS/c13-7-3-4-8(14)10(6-7)16-11(17)9-2-1-5-15(9)12(16)18/h3-4,6,9H,1-2,5H2
InChIKeyCHAZEHBZDDQVEZ-UHFFFAOYSA-N
XLogP3.09
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.20
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(2,5-dichlorophenyl)-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-1-one?
The IUPAC name of 2-(2,5-dichlorophenyl)-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-1-one (CID 19580397) is 2-(2,5-dichlorophenyl)-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-1-one.
What is the SMILES notation for 2-(2,5-dichlorophenyl)-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-1-one?
The canonical SMILES for 2-(2,5-dichlorophenyl)-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-1-one is O=C1C2CCCN2C(=S)N1c1cc(Cl)ccc1Cl.
What is the InChIKey of 2-(2,5-dichlorophenyl)-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-1-one?
The InChIKey is CHAZEHBZDDQVEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Cl2N2OS/c13-7-3-4-8(14)10(6-7)16-11(17)9-2-1-5-15(9)12(16)18/h3-4,6,9H,1-2,5H2.
What are the key properties of 2-(2,5-dichlorophenyl)-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-1-one?
2-(2,5-dichlorophenyl)-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-1-one has a molecular weight of 301.20 g/mol, XLogP of 3.09, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dichlorophenyl)-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-1-one is sourced from PubChem (CID 19580397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).