2-(2-chloroethyl)-5-quinoxalin-5-yl-1,3,4-thiadiazole

C12H9ClN4S — CID 113433279

IUPAC2-(2-chloroethyl)-5-quinoxalin-5-yl-1,3,4-thiadiazole
SMILESClCCc1nnc(-c2cccc3nccnc23)s1
InChIInChI=1S/C12H9ClN4S/c13-5-4-10-16-17-12(18-10)8-2-1-3-9-11(8)15-7-6-14-9/h1-3,6-7H,4-5H2
InChIKeyGPXVUZYRXZDLCS-UHFFFAOYSA-N
MW276.75 g/mol
LogP2.93
Rot. Bonds3

About 2-(2-chloroethyl)-5-quinoxalin-5-yl-1,3,4-thiadiazole

2-(2-chloroethyl)-5-quinoxalin-5-yl-1,3,4-thiadiazole (PubChem CID 113433279) has the molecular formula C12H9ClN4S and a molecular weight of 276.75 g/mol. Its IUPAC name is 2-(2-chloroethyl)-5-quinoxalin-5-yl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-(2-chloroethyl)-5-quinoxalin-5-yl-1,3,4-thiadiazole
PubChem CID113433279
Molecular FormulaC12H9ClN4S
Molecular Weight276.75 g/mol
Exact Mass276.02
IUPAC Name2-(2-chloroethyl)-5-quinoxalin-5-yl-1,3,4-thiadiazole
SMILESClCCc1nnc(-c2cccc3nccnc23)s1
InChIInChI=1S/C12H9ClN4S/c13-5-4-10-16-17-12(18-10)8-2-1-3-9-11(8)15-7-6-14-9/h1-3,6-7H,4-5H2
InChIKeyGPXVUZYRXZDLCS-UHFFFAOYSA-N
XLogP2.93
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.75
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(5-quinoxalin-5-yl-1,3,4-thiadiazol-2-yl)ethyl]propan-2-amine
CID 104615846
2-(3-bromo-2-fluorophenyl)-5-(2-chloroethyl)-1,3,4-thiadiazole
CID 107958085
2-(3-chloro-2-fluorophenyl)-5-(3-chloropropyl)-1,3,4-thiadiazole
CID 81262237
N-ethyl-1-(5-quinoxalin-5-yl-1,3,4-thiadiazol-2-yl)ethanamine
CID 104615841
2-(2-bromo-3-methylphenyl)-5-(3-chloropropyl)-1,3,4-thiadiazole
CID 107984191
3-[5-(3-chloropropyl)-1,3,4-thiadiazol-2-yl]-2-methylphenol
CID 82830840
4-chloro-3-[5-(2-chloroethyl)-1,3,4-thiadiazol-2-yl]phenol
CID 106503495
3-chloro-5-quinoxalin-5-yl-1,2,4-thiadiazole
CID 102944118
2-(5-bromo-1-methylpyrazol-4-yl)-5-(2-chloroethyl)-1,3,4-thiadiazole
CID 130743853
2-(2-chloroethyl)-5-(4-methylsulfanylphenyl)-1,3,4-thiadiazole
CID 79206364
2-(3-chloropropyl)-5-(3-methoxy-4-pyridinyl)-1,3,4-thiadiazole
CID 105064698
2-(2-chloroethyl)-5-(3-chloro-4-iodophenyl)-1,3,4-thiadiazole
CID 103213271

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroethyl)-5-quinoxalin-5-yl-1,3,4-thiadiazole?
The IUPAC name of 2-(2-chloroethyl)-5-quinoxalin-5-yl-1,3,4-thiadiazole (CID 113433279) is 2-(2-chloroethyl)-5-quinoxalin-5-yl-1,3,4-thiadiazole.
What is the SMILES notation for 2-(2-chloroethyl)-5-quinoxalin-5-yl-1,3,4-thiadiazole?
The canonical SMILES for 2-(2-chloroethyl)-5-quinoxalin-5-yl-1,3,4-thiadiazole is ClCCc1nnc(-c2cccc3nccnc23)s1.
What is the InChIKey of 2-(2-chloroethyl)-5-quinoxalin-5-yl-1,3,4-thiadiazole?
The InChIKey is GPXVUZYRXZDLCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN4S/c13-5-4-10-16-17-12(18-10)8-2-1-3-9-11(8)15-7-6-14-9/h1-3,6-7H,4-5H2.
What are the key properties of 2-(2-chloroethyl)-5-quinoxalin-5-yl-1,3,4-thiadiazole?
2-(2-chloroethyl)-5-quinoxalin-5-yl-1,3,4-thiadiazole has a molecular weight of 276.75 g/mol, XLogP of 2.93, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethyl)-5-quinoxalin-5-yl-1,3,4-thiadiazole is sourced from PubChem (CID 113433279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).