1-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]quinoxalin-2-one

C13H10ClN3OS — CID 43320514

IUPAC1-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]quinoxalin-2-one
SMILESO=c1cnc2ccccc2n1Cc1nc(CCl)cs1
InChIInChI=1S/C13H10ClN3OS/c14-5-9-8-19-12(16-9)7-17-11-4-2-1-3-10(11)15-6-13(17)18/h1-4,6,8H,5,7H2
InChIKeyLCCDQDSFFUTYEU-UHFFFAOYSA-N
MW291.76 g/mol
LogP2.64
Rot. Bonds3

About 1-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]quinoxalin-2-one

1-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]quinoxalin-2-one (PubChem CID 43320514) has the molecular formula C13H10ClN3OS and a molecular weight of 291.76 g/mol. Its IUPAC name is 1-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]quinoxalin-2-one.

Molecular Properties

Compound Name1-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]quinoxalin-2-one
PubChem CID43320514
Molecular FormulaC13H10ClN3OS
Molecular Weight291.76 g/mol
Exact Mass291.02
IUPAC Name1-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]quinoxalin-2-one
SMILESO=c1cnc2ccccc2n1Cc1nc(CCl)cs1
InChIInChI=1S/C13H10ClN3OS/c14-5-9-8-19-12(16-9)7-17-11-4-2-1-3-10(11)15-6-13(17)18/h1-4,6,8H,5,7H2
InChIKeyLCCDQDSFFUTYEU-UHFFFAOYSA-N
XLogP2.64
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.76
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]quinoxalin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]quinoxalin-2-one?
The IUPAC name of 1-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]quinoxalin-2-one (CID 43320514) is 1-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]quinoxalin-2-one.
What is the SMILES notation for 1-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]quinoxalin-2-one?
The canonical SMILES for 1-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]quinoxalin-2-one is O=c1cnc2ccccc2n1Cc1nc(CCl)cs1.
What is the InChIKey of 1-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]quinoxalin-2-one?
The InChIKey is LCCDQDSFFUTYEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClN3OS/c14-5-9-8-19-12(16-9)7-17-11-4-2-1-3-10(11)15-6-13(17)18/h1-4,6,8H,5,7H2.
What are the key properties of 1-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]quinoxalin-2-one?
1-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]quinoxalin-2-one has a molecular weight of 291.76 g/mol, XLogP of 2.64, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]quinoxalin-2-one is sourced from PubChem (CID 43320514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).