2-methyl-5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazole

C6H4N4O2S3 — CID 15551238

IUPAC2-methyl-5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazole
SMILESCc1nnc(Sc2ncc([N+](=O)[O-])s2)s1
InChIInChI=1S/C6H4N4O2S3/c1-3-8-9-6(13-3)15-5-7-2-4(14-5)10(11)12/h2H,1H3
InChIKeyVJGYZUZDTHJVAE-UHFFFAOYSA-N
MW260.32 g/mol
LogP2.36
Rot. Bonds3

About 2-methyl-5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazole

2-methyl-5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazole (PubChem CID 15551238) has the molecular formula C6H4N4O2S3 and a molecular weight of 260.32 g/mol. Its IUPAC name is 2-methyl-5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-methyl-5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazole
PubChem CID15551238
Molecular FormulaC6H4N4O2S3
Molecular Weight260.32 g/mol
Exact Mass259.95
IUPAC Name2-methyl-5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazole
SMILESCc1nnc(Sc2ncc([N+](=O)[O-])s2)s1
InChIInChI=1S/C6H4N4O2S3/c1-3-8-9-6(13-3)15-5-7-2-4(14-5)10(11)12/h2H,1H3
InChIKeyVJGYZUZDTHJVAE-UHFFFAOYSA-N
XLogP2.36
TPSA81.81 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.32
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}, {'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-methyl-5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazole?
The IUPAC name of 2-methyl-5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazole (CID 15551238) is 2-methyl-5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazole.
What is the SMILES notation for 2-methyl-5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazole?
The canonical SMILES for 2-methyl-5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazole is Cc1nnc(Sc2ncc([N+](=O)[O-])s2)s1.
What is the InChIKey of 2-methyl-5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazole?
The InChIKey is VJGYZUZDTHJVAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4N4O2S3/c1-3-8-9-6(13-3)15-5-7-2-4(14-5)10(11)12/h2H,1H3.
What are the key properties of 2-methyl-5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazole?
2-methyl-5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazole has a molecular weight of 260.32 g/mol, XLogP of 2.36, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazole is sourced from PubChem (CID 15551238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).