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

C12H11ClN2OS — CID 4842743

IUPAC2-(4-chlorophenyl)-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-1-one
SMILESO=C1C2CCCN2C(=S)N1c1ccc(Cl)cc1
InChIInChI=1S/C12H11ClN2OS/c13-8-3-5-9(6-4-8)15-11(16)10-2-1-7-14(10)12(15)17/h3-6,10H,1-2,7H2
InChIKeyJIHWYBYEVSSDTR-UHFFFAOYSA-N
MW266.75 g/mol
LogP2.44
Rot. Bonds1

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

2-(4-chlorophenyl)-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-1-one (PubChem CID 4842743) has the molecular formula C12H11ClN2OS and a molecular weight of 266.75 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-1-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-1-one
PubChem CID4842743
Molecular FormulaC12H11ClN2OS
Molecular Weight266.75 g/mol
Exact Mass266.03
IUPAC Name2-(4-chlorophenyl)-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-1-one
SMILESO=C1C2CCCN2C(=S)N1c1ccc(Cl)cc1
InChIInChI=1S/C12H11ClN2OS/c13-8-3-5-9(6-4-8)15-11(16)10-2-1-7-14(10)12(15)17/h3-6,10H,1-2,7H2
InChIKeyJIHWYBYEVSSDTR-UHFFFAOYSA-N
XLogP2.44
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.75
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Hexahydro-2-phenyl-3-thioxo-1H-pyrrolo(1,2-c)imidazol-1-one
CID 100798
2-(4-chlorophenyl)-3-phenylhexahydro-1H-pyrrolo[1,2-c]imidazol-1-one
CID 3239489
2-[2-[4-(3-Chlorophenyl)piperazin-1-yl]ethyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
CID 4381821
2-(4-chlorophenyl)-3-(4-fluorophenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one
CID 5307424
2-(4-chlorophenyl)-3-[4-(dimethylamino)phenyl]-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one
CID 5307876
2-{3-[4-(3-chlorophenyl)-1-piperazinyl]propyl}tetrahydro-1H-pyrrolo[1,2-c]imidazole-1,3(2H)-dione
CID 10571607
2-{4-[4-(3-chlorophenyl)-1-piperazinyl]butyl}tetrahydro-1H-pyrrolo[1,2-c]imidazole-1,3(2H)-dione
CID 10644152
2-[[4-(3-Chlorophenyl)piperazin-1-yl]methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
CID 10807695
2-(2,5-dichlorophenyl)-3-thioxohexahydro-1H-pyrrolo[1,2-c]imidazol-1-one
CID 19580397
(3E)-1-(3-chlorophenyl)-3-(1-oxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-3-ylidene)urea
CID 136106106
2-(3-chloro-4-methylphenyl)-3-thioxohexahydro-1H-pyrrolo[1,2-c]imidazol-1-one
CID 4174359
2-(4-chlorophenyl)-3-(2-fluorophenyl)hexahydro-1H-pyrrolo[1,2-c]imidazol-1-one
CID 3237903

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-1-one?
The IUPAC name of 2-(4-chlorophenyl)-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-1-one (CID 4842743) is 2-(4-chlorophenyl)-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-1-one.
What is the SMILES notation for 2-(4-chlorophenyl)-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-1-one?
The canonical SMILES for 2-(4-chlorophenyl)-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-1-one is O=C1C2CCCN2C(=S)N1c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-1-one?
The InChIKey is JIHWYBYEVSSDTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2OS/c13-8-3-5-9(6-4-8)15-11(16)10-2-1-7-14(10)12(15)17/h3-6,10H,1-2,7H2.
What are the key properties of 2-(4-chlorophenyl)-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-1-one?
2-(4-chlorophenyl)-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-1-one has a molecular weight of 266.75 g/mol, XLogP of 2.44, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-1-one is sourced from PubChem (CID 4842743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).