2-iodo-5-(4-methoxythiophen-2-yl)-1,3,4-thiadiazole

C7H5IN2OS2 — CID 81128290

IUPAC2-iodo-5-(4-methoxythiophen-2-yl)-1,3,4-thiadiazole
SMILESCOc1csc(-c2nnc(I)s2)c1
InChIInChI=1S/C7H5IN2OS2/c1-11-4-2-5(12-3-4)6-9-10-7(8)13-6/h2-3H,1H3
InChIKeyPKLRFCAPRMMAED-UHFFFAOYSA-N
MW324.17 g/mol
LogP2.88
Rot. Bonds2

About 2-iodo-5-(4-methoxythiophen-2-yl)-1,3,4-thiadiazole

2-iodo-5-(4-methoxythiophen-2-yl)-1,3,4-thiadiazole (PubChem CID 81128290) has the molecular formula C7H5IN2OS2 and a molecular weight of 324.17 g/mol. Its IUPAC name is 2-iodo-5-(4-methoxythiophen-2-yl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-iodo-5-(4-methoxythiophen-2-yl)-1,3,4-thiadiazole
PubChem CID81128290
Molecular FormulaC7H5IN2OS2
Molecular Weight324.17 g/mol
Exact Mass323.89
IUPAC Name2-iodo-5-(4-methoxythiophen-2-yl)-1,3,4-thiadiazole
SMILESCOc1csc(-c2nnc(I)s2)c1
InChIInChI=1S/C7H5IN2OS2/c1-11-4-2-5(12-3-4)6-9-10-7(8)13-6/h2-3H,1H3
InChIKeyPKLRFCAPRMMAED-UHFFFAOYSA-N
XLogP2.88
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.17
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-iodo-5-(4-methoxythiophen-2-yl)-1,3,4-thiadiazole?
The IUPAC name of 2-iodo-5-(4-methoxythiophen-2-yl)-1,3,4-thiadiazole (CID 81128290) is 2-iodo-5-(4-methoxythiophen-2-yl)-1,3,4-thiadiazole.
What is the SMILES notation for 2-iodo-5-(4-methoxythiophen-2-yl)-1,3,4-thiadiazole?
The canonical SMILES for 2-iodo-5-(4-methoxythiophen-2-yl)-1,3,4-thiadiazole is COc1csc(-c2nnc(I)s2)c1.
What is the InChIKey of 2-iodo-5-(4-methoxythiophen-2-yl)-1,3,4-thiadiazole?
The InChIKey is PKLRFCAPRMMAED-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5IN2OS2/c1-11-4-2-5(12-3-4)6-9-10-7(8)13-6/h2-3H,1H3.
What are the key properties of 2-iodo-5-(4-methoxythiophen-2-yl)-1,3,4-thiadiazole?
2-iodo-5-(4-methoxythiophen-2-yl)-1,3,4-thiadiazole has a molecular weight of 324.17 g/mol, XLogP of 2.88, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-5-(4-methoxythiophen-2-yl)-1,3,4-thiadiazole is sourced from PubChem (CID 81128290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).