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

C9H6IN3O2S — CID 63383926

IUPAC2-iodo-5-(2-methyl-5-nitrophenyl)-1,3,4-thiadiazole
SMILESCc1ccc([N+](=O)[O-])cc1-c1nnc(I)s1
InChIInChI=1S/C9H6IN3O2S/c1-5-2-3-6(13(14)15)4-7(5)8-11-12-9(10)16-8/h2-4H,1H3
InChIKeyUQSMZHGEHUGYOF-UHFFFAOYSA-N
MW347.14 g/mol
LogP3.03
Rot. Bonds2

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

2-iodo-5-(2-methyl-5-nitrophenyl)-1,3,4-thiadiazole (PubChem CID 63383926) has the molecular formula C9H6IN3O2S and a molecular weight of 347.14 g/mol. Its IUPAC name is 2-iodo-5-(2-methyl-5-nitrophenyl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-iodo-5-(2-methyl-5-nitrophenyl)-1,3,4-thiadiazole
PubChem CID63383926
Molecular FormulaC9H6IN3O2S
Molecular Weight347.14 g/mol
Exact Mass346.92
IUPAC Name2-iodo-5-(2-methyl-5-nitrophenyl)-1,3,4-thiadiazole
SMILESCc1ccc([N+](=O)[O-])cc1-c1nnc(I)s1
InChIInChI=1S/C9H6IN3O2S/c1-5-2-3-6(13(14)15)4-7(5)8-11-12-9(10)16-8/h2-4H,1H3
InChIKeyUQSMZHGEHUGYOF-UHFFFAOYSA-N
XLogP3.03
TPSA68.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.14
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

2-(2-methyl-5-nitrophenyl)-5-propan-2-yl-1,3-thiazole
CID 113415719
methyl 5-methyl-2-(2-methyl-5-nitrophenyl)-1,3-thiazole-4-carboxylate
CID 115422913
2-(5-fluoro-2-nitrophenyl)-5-iodo-1,3,4-thiadiazole
CID 63383357
4,6-dichloro-5-iodo-2-(2-methyl-5-nitrophenyl)pyrimidine
CID 66314762
2-[2-(2-methyl-5-nitrophenyl)-1,3-thiazol-4-yl]acetonitrile
CID 55155288
5-(2-methyl-5-nitrophenyl)pyrimidine
CID 23503692
2-(2-methyl-5-nitrophenyl)thiophene
CID 57000344
1,2-dimethyl-4-nitrobenzene;ethane
CID 90784792
2-(3-methylnaphthalen-2-yl)-6-(2-methyl-5-nitrophenyl)pyridine
CID 58234804
3-(2-methyl-5-nitrophenyl)-4-propan-2-yl-1,2,4-triazole
CID 113301091
N-ethyl-1-[2-(2-methyl-5-nitrophenyl)-1,3-thiazol-4-yl]ethanamine
CID 64545097
2-(4-tert-butylphenyl)-5-(2-chloro-5-nitrophenyl)-1,3,4-thiadiazole
CID 134121605

Frequently Asked Questions

What is the IUPAC name of 2-iodo-5-(2-methyl-5-nitrophenyl)-1,3,4-thiadiazole?
The IUPAC name of 2-iodo-5-(2-methyl-5-nitrophenyl)-1,3,4-thiadiazole (CID 63383926) is 2-iodo-5-(2-methyl-5-nitrophenyl)-1,3,4-thiadiazole.
What is the SMILES notation for 2-iodo-5-(2-methyl-5-nitrophenyl)-1,3,4-thiadiazole?
The canonical SMILES for 2-iodo-5-(2-methyl-5-nitrophenyl)-1,3,4-thiadiazole is Cc1ccc([N+](=O)[O-])cc1-c1nnc(I)s1.
What is the InChIKey of 2-iodo-5-(2-methyl-5-nitrophenyl)-1,3,4-thiadiazole?
The InChIKey is UQSMZHGEHUGYOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6IN3O2S/c1-5-2-3-6(13(14)15)4-7(5)8-11-12-9(10)16-8/h2-4H,1H3.
What are the key properties of 2-iodo-5-(2-methyl-5-nitrophenyl)-1,3,4-thiadiazole?
2-iodo-5-(2-methyl-5-nitrophenyl)-1,3,4-thiadiazole has a molecular weight of 347.14 g/mol, XLogP of 3.03, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-5-(2-methyl-5-nitrophenyl)-1,3,4-thiadiazole is sourced from PubChem (CID 63383926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).