N-[5-(2,4-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-iodobenzamide

C17H14IN3O3S — CID 3645848

IUPACN-[5-(2,4-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-iodobenzamide
SMILESCOc1ccc(-c2nnc(NC(=O)c3ccccc3I)s2)c(OC)c1
InChIInChI=1S/C17H14IN3O3S/c1-23-10-7-8-12(14(9-10)24-2)16-20-21-17(25-16)19-15(22)11-5-3-4-6-13(11)18/h3-9H,1-2H3,(H,19,21,22)
InChIKeyJQDLXMLKJZQIRY-UHFFFAOYSA-N
MW467.29 g/mol
LogP4.08
Rot. Bonds5

About N-[5-(2,4-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-iodobenzamide

N-[5-(2,4-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-iodobenzamide (PubChem CID 3645848) has the molecular formula C17H14IN3O3S and a molecular weight of 467.29 g/mol. Its IUPAC name is N-[5-(2,4-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-iodobenzamide.

Molecular Properties

Compound NameN-[5-(2,4-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-iodobenzamide
PubChem CID3645848
Molecular FormulaC17H14IN3O3S
Molecular Weight467.29 g/mol
Exact Mass466.98
IUPAC NameN-[5-(2,4-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-iodobenzamide
SMILESCOc1ccc(-c2nnc(NC(=O)c3ccccc3I)s2)c(OC)c1
InChIInChI=1S/C17H14IN3O3S/c1-23-10-7-8-12(14(9-10)24-2)16-20-21-17(25-16)19-15(22)11-5-3-4-6-13(11)18/h3-9H,1-2H3,(H,19,21,22)
InChIKeyJQDLXMLKJZQIRY-UHFFFAOYSA-N
XLogP4.08
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.29
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[5-(2,4-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-ethoxybenzamide
CID 7096036
N-[5-(2,4-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]-4-methylbenzamide
CID 2345637
N-[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-2-iodobenzamide
CID 4149199
N-[5-(2,4-dichlorophenyl)-1,3,4-thiadiazol-2-yl]-2-methoxybenzamide
CID 1078967
(2R)-N-[5-(2,4-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-phenylsulfanylbutanamide
CID 7121205
2-[(4-methoxybenzoyl)amino]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 45021560
2-[(4-methoxybenzoyl)amino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide
CID 45022028
N-(2-iodophenyl)-2,4-dimethoxybenzamide
CID 3340182
2-iodo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide
CID 1087655
2-iodo-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]benzamide
CID 3268654
2-chloro-N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 792656
N-[5-(2-bromophenyl)-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide
CID 163363704

Frequently Asked Questions

What is the IUPAC name of N-[5-(2,4-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-iodobenzamide?
The IUPAC name of N-[5-(2,4-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-iodobenzamide (CID 3645848) is N-[5-(2,4-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-iodobenzamide.
What is the SMILES notation for N-[5-(2,4-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-iodobenzamide?
The canonical SMILES for N-[5-(2,4-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-iodobenzamide is COc1ccc(-c2nnc(NC(=O)c3ccccc3I)s2)c(OC)c1.
What is the InChIKey of N-[5-(2,4-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-iodobenzamide?
The InChIKey is JQDLXMLKJZQIRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14IN3O3S/c1-23-10-7-8-12(14(9-10)24-2)16-20-21-17(25-16)19-15(22)11-5-3-4-6-13(11)18/h3-9H,1-2H3,(H,19,21,22).
What are the key properties of N-[5-(2,4-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-iodobenzamide?
N-[5-(2,4-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-iodobenzamide has a molecular weight of 467.29 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2,4-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-iodobenzamide is sourced from PubChem (CID 3645848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).