1-benzyl-2-(chloromethyl)thiochromeno[3,4-d]imidazol-4-one

C18H13ClN2OS — CID 24835516

IUPAC1-benzyl-2-(chloromethyl)thiochromeno[3,4-d]imidazol-4-one
SMILESO=c1sc2ccccc2c2c1nc(CCl)n2Cc1ccccc1
InChIInChI=1S/C18H13ClN2OS/c19-10-15-20-16-17(21(15)11-12-6-2-1-3-7-12)13-8-4-5-9-14(13)23-18(16)22/h1-9H,10-11H2
InChIKeyNJRPAAOYCLBVAT-UHFFFAOYSA-N
MW340.83 g/mol
LogP4.40
Rot. Bonds3

About 1-benzyl-2-(chloromethyl)thiochromeno[3,4-d]imidazol-4-one

1-benzyl-2-(chloromethyl)thiochromeno[3,4-d]imidazol-4-one (PubChem CID 24835516) has the molecular formula C18H13ClN2OS and a molecular weight of 340.83 g/mol. Its IUPAC name is 1-benzyl-2-(chloromethyl)thiochromeno[3,4-d]imidazol-4-one.

Molecular Properties

Compound Name1-benzyl-2-(chloromethyl)thiochromeno[3,4-d]imidazol-4-one
PubChem CID24835516
Molecular FormulaC18H13ClN2OS
Molecular Weight340.83 g/mol
Exact Mass340.04
IUPAC Name1-benzyl-2-(chloromethyl)thiochromeno[3,4-d]imidazol-4-one
SMILESO=c1sc2ccccc2c2c1nc(CCl)n2Cc1ccccc1
InChIInChI=1S/C18H13ClN2OS/c19-10-15-20-16-17(21(15)11-12-6-2-1-3-7-12)13-8-4-5-9-14(13)23-18(16)22/h1-9H,10-11H2
InChIKeyNJRPAAOYCLBVAT-UHFFFAOYSA-N
XLogP4.40
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.83
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-(chloromethyl)thiochromeno[3,4-d]imidazol-4-one?
The IUPAC name of 1-benzyl-2-(chloromethyl)thiochromeno[3,4-d]imidazol-4-one (CID 24835516) is 1-benzyl-2-(chloromethyl)thiochromeno[3,4-d]imidazol-4-one.
What is the SMILES notation for 1-benzyl-2-(chloromethyl)thiochromeno[3,4-d]imidazol-4-one?
The canonical SMILES for 1-benzyl-2-(chloromethyl)thiochromeno[3,4-d]imidazol-4-one is O=c1sc2ccccc2c2c1nc(CCl)n2Cc1ccccc1.
What is the InChIKey of 1-benzyl-2-(chloromethyl)thiochromeno[3,4-d]imidazol-4-one?
The InChIKey is NJRPAAOYCLBVAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN2OS/c19-10-15-20-16-17(21(15)11-12-6-2-1-3-7-12)13-8-4-5-9-14(13)23-18(16)22/h1-9H,10-11H2.
What are the key properties of 1-benzyl-2-(chloromethyl)thiochromeno[3,4-d]imidazol-4-one?
1-benzyl-2-(chloromethyl)thiochromeno[3,4-d]imidazol-4-one has a molecular weight of 340.83 g/mol, XLogP of 4.40, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-(chloromethyl)thiochromeno[3,4-d]imidazol-4-one is sourced from PubChem (CID 24835516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).