5-(6-iodo-3-pyridinyl)-3H-1,3,4-thiadiazol-2-one

C7H4IN3OS — CID 135394491

IUPAC5-(6-iodo-3-pyridinyl)-3H-1,3,4-thiadiazol-2-one
SMILESO=c1[nH]nc(-c2ccc(I)nc2)s1
InChIInChI=1S/C7H4IN3OS/c8-5-2-1-4(3-9-5)6-10-11-7(12)13-6/h1-3H,(H,11,12)
InChIKeyONRKLSNOOOWACC-UHFFFAOYSA-N
MW305.10 g/mol
LogP1.50
Rot. Bonds1

About 5-(6-iodo-3-pyridinyl)-3H-1,3,4-thiadiazol-2-one

5-(6-iodo-3-pyridinyl)-3H-1,3,4-thiadiazol-2-one (PubChem CID 135394491) has the molecular formula C7H4IN3OS and a molecular weight of 305.10 g/mol. Its IUPAC name is 5-(6-iodo-3-pyridinyl)-3H-1,3,4-thiadiazol-2-one.

Molecular Properties

Compound Name5-(6-iodo-3-pyridinyl)-3H-1,3,4-thiadiazol-2-one
PubChem CID135394491
Molecular FormulaC7H4IN3OS
Molecular Weight305.10 g/mol
Exact Mass304.91
IUPAC Name5-(6-iodo-3-pyridinyl)-3H-1,3,4-thiadiazol-2-one
SMILESO=c1[nH]nc(-c2ccc(I)nc2)s1
InChIInChI=1S/C7H4IN3OS/c8-5-2-1-4(3-9-5)6-10-11-7(12)13-6/h1-3H,(H,11,12)
InChIKeyONRKLSNOOOWACC-UHFFFAOYSA-N
XLogP1.50
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.10
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(6-iodo-3-pyridinyl)-3H-1,3,4-thiadiazol-2-one?
The IUPAC name of 5-(6-iodo-3-pyridinyl)-3H-1,3,4-thiadiazol-2-one (CID 135394491) is 5-(6-iodo-3-pyridinyl)-3H-1,3,4-thiadiazol-2-one.
What is the SMILES notation for 5-(6-iodo-3-pyridinyl)-3H-1,3,4-thiadiazol-2-one?
The canonical SMILES for 5-(6-iodo-3-pyridinyl)-3H-1,3,4-thiadiazol-2-one is O=c1[nH]nc(-c2ccc(I)nc2)s1.
What is the InChIKey of 5-(6-iodo-3-pyridinyl)-3H-1,3,4-thiadiazol-2-one?
The InChIKey is ONRKLSNOOOWACC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4IN3OS/c8-5-2-1-4(3-9-5)6-10-11-7(12)13-6/h1-3H,(H,11,12).
What are the key properties of 5-(6-iodo-3-pyridinyl)-3H-1,3,4-thiadiazol-2-one?
5-(6-iodo-3-pyridinyl)-3H-1,3,4-thiadiazol-2-one has a molecular weight of 305.10 g/mol, XLogP of 1.50, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-iodo-3-pyridinyl)-3H-1,3,4-thiadiazol-2-one is sourced from PubChem (CID 135394491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).