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

C13H13ClN2OS — CID 4174359

IUPAC2-(3-chloro-4-methylphenyl)-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-1-one
SMILESCc1ccc(N2C(=O)C3CCCN3C2=S)cc1Cl
InChIInChI=1S/C13H13ClN2OS/c1-8-4-5-9(7-10(8)14)16-12(17)11-3-2-6-15(11)13(16)18/h4-5,7,11H,2-3,6H2,1H3
InChIKeySZFAQJIYHHSKMI-UHFFFAOYSA-N
MW280.78 g/mol
LogP2.74
Rot. Bonds1

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

2-(3-chloro-4-methylphenyl)-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-1-one (PubChem CID 4174359) has the molecular formula C13H13ClN2OS and a molecular weight of 280.78 g/mol. Its IUPAC name is 2-(3-chloro-4-methylphenyl)-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-1-one.

Molecular Properties

Compound Name2-(3-chloro-4-methylphenyl)-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-1-one
PubChem CID4174359
Molecular FormulaC13H13ClN2OS
Molecular Weight280.78 g/mol
Exact Mass280.04
IUPAC Name2-(3-chloro-4-methylphenyl)-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-1-one
SMILESCc1ccc(N2C(=O)C3CCCN3C2=S)cc1Cl
InChIInChI=1S/C13H13ClN2OS/c1-8-4-5-9(7-10(8)14)16-12(17)11-3-2-6-15(11)13(16)18/h4-5,7,11H,2-3,6H2,1H3
InChIKeySZFAQJIYHHSKMI-UHFFFAOYSA-N
XLogP2.74
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.78
LogP ≤ 52.74
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-(3-chloro-4-methylphenyl)-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-1-one?
The IUPAC name of 2-(3-chloro-4-methylphenyl)-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-1-one (CID 4174359) is 2-(3-chloro-4-methylphenyl)-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-1-one.
What is the SMILES notation for 2-(3-chloro-4-methylphenyl)-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-1-one?
The canonical SMILES for 2-(3-chloro-4-methylphenyl)-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-1-one is Cc1ccc(N2C(=O)C3CCCN3C2=S)cc1Cl.
What is the InChIKey of 2-(3-chloro-4-methylphenyl)-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-1-one?
The InChIKey is SZFAQJIYHHSKMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2OS/c1-8-4-5-9(7-10(8)14)16-12(17)11-3-2-6-15(11)13(16)18/h4-5,7,11H,2-3,6H2,1H3.
What are the key properties of 2-(3-chloro-4-methylphenyl)-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-1-one?
2-(3-chloro-4-methylphenyl)-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-1-one has a molecular weight of 280.78 g/mol, XLogP of 2.74, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-methylphenyl)-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-1-one is sourced from PubChem (CID 4174359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).