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

C6H4N4O2S4 — CID 2746762

IUPAC2-methylsulfanyl-5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazole
SMILESCSc1nnc(Sc2ncc([N+](=O)[O-])s2)s1
InChIInChI=1S/C6H4N4O2S4/c1-13-5-8-9-6(16-5)15-4-7-2-3(14-4)10(11)12/h2H,1H3
InChIKeyNNMAOGUXRCJFIY-UHFFFAOYSA-N
MW292.39 g/mol
LogP2.78
Rot. Bonds4

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

2-methylsulfanyl-5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazole (PubChem CID 2746762) has the molecular formula C6H4N4O2S4 and a molecular weight of 292.39 g/mol. Its IUPAC name is 2-methylsulfanyl-5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-methylsulfanyl-5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazole
PubChem CID2746762
Molecular FormulaC6H4N4O2S4
Molecular Weight292.39 g/mol
Exact Mass291.92
IUPAC Name2-methylsulfanyl-5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazole
SMILESCSc1nnc(Sc2ncc([N+](=O)[O-])s2)s1
InChIInChI=1S/C6H4N4O2S4/c1-13-5-8-9-6(16-5)15-4-7-2-3(14-4)10(11)12/h2H,1H3
InChIKeyNNMAOGUXRCJFIY-UHFFFAOYSA-N
XLogP2.78
TPSA81.81 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.39
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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-methylsulfanyl-5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazole?
The IUPAC name of 2-methylsulfanyl-5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazole (CID 2746762) is 2-methylsulfanyl-5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazole.
What is the SMILES notation for 2-methylsulfanyl-5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazole?
The canonical SMILES for 2-methylsulfanyl-5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazole is CSc1nnc(Sc2ncc([N+](=O)[O-])s2)s1.
What is the InChIKey of 2-methylsulfanyl-5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazole?
The InChIKey is NNMAOGUXRCJFIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4N4O2S4/c1-13-5-8-9-6(16-5)15-4-7-2-3(14-4)10(11)12/h2H,1H3.
What are the key properties of 2-methylsulfanyl-5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazole?
2-methylsulfanyl-5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazole has a molecular weight of 292.39 g/mol, XLogP of 2.78, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazole is sourced from PubChem (CID 2746762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).