2-iodo-5-(4-methoxy-3-nitrophenyl)-1,3,4-thiadiazole

C9H6IN3O3S — CID 63383509

IUPAC2-iodo-5-(4-methoxy-3-nitrophenyl)-1,3,4-thiadiazole
SMILESCOc1ccc(-c2nnc(I)s2)cc1[N+](=O)[O-]
InChIInChI=1S/C9H6IN3O3S/c1-16-7-3-2-5(4-6(7)13(14)15)8-11-12-9(10)17-8/h2-4H,1H3
InChIKeyVZLNAPSUUPLJMK-UHFFFAOYSA-N
MW363.14 g/mol
LogP2.73
Rot. Bonds3

About 2-iodo-5-(4-methoxy-3-nitrophenyl)-1,3,4-thiadiazole

2-iodo-5-(4-methoxy-3-nitrophenyl)-1,3,4-thiadiazole (PubChem CID 63383509) has the molecular formula C9H6IN3O3S and a molecular weight of 363.14 g/mol. Its IUPAC name is 2-iodo-5-(4-methoxy-3-nitrophenyl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-iodo-5-(4-methoxy-3-nitrophenyl)-1,3,4-thiadiazole
PubChem CID63383509
Molecular FormulaC9H6IN3O3S
Molecular Weight363.14 g/mol
Exact Mass362.92
IUPAC Name2-iodo-5-(4-methoxy-3-nitrophenyl)-1,3,4-thiadiazole
SMILESCOc1ccc(-c2nnc(I)s2)cc1[N+](=O)[O-]
InChIInChI=1S/C9H6IN3O3S/c1-16-7-3-2-5(4-6(7)13(14)15)8-11-12-9(10)17-8/h2-4H,1H3
InChIKeyVZLNAPSUUPLJMK-UHFFFAOYSA-N
XLogP2.73
TPSA78.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.14
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(4-methoxy-3-nitrophenyl)-5-methyl-1H-pyrazole
CID 13170686
1-[2-(4-methoxy-3-nitrophenyl)-1,3-thiazol-4-yl]ethanone
CID 2746991
2-(4-methoxy-3-nitrophenyl)-5-phenyl-1,3,4-oxadiazole
CID 17359287
3-(4-methoxy-3-nitrophenyl)-5-methyl-1,2,4-oxadiazole
CID 616601
2-[5-(4-ethoxy-3-nitrophenyl)-1,3,4-thiadiazol-2-yl]ethanamine
CID 82360125
2-(3-methoxy-4-nitrophenyl)-1,3,4-thiadiazole
CID 175603855
[4-ethyl-5-(4-methoxy-3-nitrophenyl)-1,2,4-triazol-3-yl]methanamine
CID 115944141
2-(4-methoxy-3-nitrophenyl)-5-(3-nitrophenyl)-1,3,4-oxadiazole
CID 17171729
5-(3-methyl-4-nitrophenyl)-1,3,4-thiadiazol-2-amine
CID 3832219
1-[5-(4-methoxy-3-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethanamine
CID 55035005
[3-(4-methoxy-3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 82358630
5-(3-iodo-4-methoxyphenyl)-1,3,4-thiadiazol-2-amine
CID 130052804

Frequently Asked Questions

What is the IUPAC name of 2-iodo-5-(4-methoxy-3-nitrophenyl)-1,3,4-thiadiazole?
The IUPAC name of 2-iodo-5-(4-methoxy-3-nitrophenyl)-1,3,4-thiadiazole (CID 63383509) is 2-iodo-5-(4-methoxy-3-nitrophenyl)-1,3,4-thiadiazole.
What is the SMILES notation for 2-iodo-5-(4-methoxy-3-nitrophenyl)-1,3,4-thiadiazole?
The canonical SMILES for 2-iodo-5-(4-methoxy-3-nitrophenyl)-1,3,4-thiadiazole is COc1ccc(-c2nnc(I)s2)cc1[N+](=O)[O-].
What is the InChIKey of 2-iodo-5-(4-methoxy-3-nitrophenyl)-1,3,4-thiadiazole?
The InChIKey is VZLNAPSUUPLJMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6IN3O3S/c1-16-7-3-2-5(4-6(7)13(14)15)8-11-12-9(10)17-8/h2-4H,1H3.
What are the key properties of 2-iodo-5-(4-methoxy-3-nitrophenyl)-1,3,4-thiadiazole?
2-iodo-5-(4-methoxy-3-nitrophenyl)-1,3,4-thiadiazole has a molecular weight of 363.14 g/mol, XLogP of 2.73, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-5-(4-methoxy-3-nitrophenyl)-1,3,4-thiadiazole is sourced from PubChem (CID 63383509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).