2-chloro-5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazole

C6H4ClN5O2S — CID 10586479

IUPAC2-chloro-5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazole
SMILESCn1c([N+](=O)[O-])cnc1-c1nnc(Cl)s1
InChIInChI=1S/C6H4ClN5O2S/c1-11-3(12(13)14)2-8-4(11)5-9-10-6(7)15-5/h2H,1H3
InChIKeyAFMBSLZTWRGYST-UHFFFAOYSA-N
MW245.65 g/mol
LogP1.50
Rot. Bonds2

About 2-chloro-5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazole

2-chloro-5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazole (PubChem CID 10586479) has the molecular formula C6H4ClN5O2S and a molecular weight of 245.65 g/mol. Its IUPAC name is 2-chloro-5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-chloro-5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazole
PubChem CID10586479
Molecular FormulaC6H4ClN5O2S
Molecular Weight245.65 g/mol
Exact Mass244.98
IUPAC Name2-chloro-5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazole
SMILESCn1c([N+](=O)[O-])cnc1-c1nnc(Cl)s1
InChIInChI=1S/C6H4ClN5O2S/c1-11-3(12(13)14)2-8-4(11)5-9-10-6(7)15-5/h2H,1H3
InChIKeyAFMBSLZTWRGYST-UHFFFAOYSA-N
XLogP1.50
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.65
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazole?
The IUPAC name of 2-chloro-5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazole (CID 10586479) is 2-chloro-5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazole.
What is the SMILES notation for 2-chloro-5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazole?
The canonical SMILES for 2-chloro-5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazole is Cn1c([N+](=O)[O-])cnc1-c1nnc(Cl)s1.
What is the InChIKey of 2-chloro-5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazole?
The InChIKey is AFMBSLZTWRGYST-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4ClN5O2S/c1-11-3(12(13)14)2-8-4(11)5-9-10-6(7)15-5/h2H,1H3.
What are the key properties of 2-chloro-5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazole?
2-chloro-5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazole has a molecular weight of 245.65 g/mol, XLogP of 1.50, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazole is sourced from PubChem (CID 10586479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).