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

C14H13N5O2S2 — CID 171347005

IUPAC2-(1-methyl-5-nitroimidazol-2-yl)-5-(1-phenylethylsulfanyl)-1,3,4-thiadiazole
SMILESCC(Sc1nnc(-c2ncc([N+](=O)[O-])n2C)s1)c1ccccc1
InChIInChI=1S/C14H13N5O2S2/c1-9(10-6-4-3-5-7-10)22-14-17-16-13(23-14)12-15-8-11(18(12)2)19(20)21/h3-9H,1-2H3
InChIKeyYBXUHSWCVDUVQW-UHFFFAOYSA-N
MW347.43 g/mol
LogP3.70
Rot. Bonds5

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

2-(1-methyl-5-nitroimidazol-2-yl)-5-(1-phenylethylsulfanyl)-1,3,4-thiadiazole (PubChem CID 171347005) has the molecular formula C14H13N5O2S2 and a molecular weight of 347.43 g/mol. Its IUPAC name is 2-(1-methyl-5-nitroimidazol-2-yl)-5-(1-phenylethylsulfanyl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-(1-methyl-5-nitroimidazol-2-yl)-5-(1-phenylethylsulfanyl)-1,3,4-thiadiazole
PubChem CID171347005
Molecular FormulaC14H13N5O2S2
Molecular Weight347.43 g/mol
Exact Mass347.05
IUPAC Name2-(1-methyl-5-nitroimidazol-2-yl)-5-(1-phenylethylsulfanyl)-1,3,4-thiadiazole
SMILESCC(Sc1nnc(-c2ncc([N+](=O)[O-])n2C)s1)c1ccccc1
InChIInChI=1S/C14H13N5O2S2/c1-9(10-6-4-3-5-7-10)22-14-17-16-13(23-14)12-15-8-11(18(12)2)19(20)21/h3-9H,1-2H3
InChIKeyYBXUHSWCVDUVQW-UHFFFAOYSA-N
XLogP3.70
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.43
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-(1-methyl-5-nitroimidazol-2-yl)-5-(1-phenylethylsulfanyl)-1,3,4-thiadiazole?
The IUPAC name of 2-(1-methyl-5-nitroimidazol-2-yl)-5-(1-phenylethylsulfanyl)-1,3,4-thiadiazole (CID 171347005) is 2-(1-methyl-5-nitroimidazol-2-yl)-5-(1-phenylethylsulfanyl)-1,3,4-thiadiazole.
What is the SMILES notation for 2-(1-methyl-5-nitroimidazol-2-yl)-5-(1-phenylethylsulfanyl)-1,3,4-thiadiazole?
The canonical SMILES for 2-(1-methyl-5-nitroimidazol-2-yl)-5-(1-phenylethylsulfanyl)-1,3,4-thiadiazole is CC(Sc1nnc(-c2ncc([N+](=O)[O-])n2C)s1)c1ccccc1.
What is the InChIKey of 2-(1-methyl-5-nitroimidazol-2-yl)-5-(1-phenylethylsulfanyl)-1,3,4-thiadiazole?
The InChIKey is YBXUHSWCVDUVQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5O2S2/c1-9(10-6-4-3-5-7-10)22-14-17-16-13(23-14)12-15-8-11(18(12)2)19(20)21/h3-9H,1-2H3.
What are the key properties of 2-(1-methyl-5-nitroimidazol-2-yl)-5-(1-phenylethylsulfanyl)-1,3,4-thiadiazole?
2-(1-methyl-5-nitroimidazol-2-yl)-5-(1-phenylethylsulfanyl)-1,3,4-thiadiazole has a molecular weight of 347.43 g/mol, XLogP of 3.70, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methyl-5-nitroimidazol-2-yl)-5-(1-phenylethylsulfanyl)-1,3,4-thiadiazole is sourced from PubChem (CID 171347005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).