5-[(3,4-dimethoxyphenyl)methyl]-3-iodo-1,2,4-thiadiazole

C11H11IN2O2S — CID 102943641

IUPAC5-[(3,4-dimethoxyphenyl)methyl]-3-iodo-1,2,4-thiadiazole
SMILESCOc1ccc(Cc2nc(I)ns2)cc1OC
InChIInChI=1S/C11H11IN2O2S/c1-15-8-4-3-7(5-9(8)16-2)6-10-13-11(12)14-17-10/h3-5H,6H2,1-2H3
InChIKeyDJLGMCUKPVZSLP-UHFFFAOYSA-N
MW362.19 g/mol
LogP2.75
Rot. Bonds4

About 5-[(3,4-dimethoxyphenyl)methyl]-3-iodo-1,2,4-thiadiazole

5-[(3,4-dimethoxyphenyl)methyl]-3-iodo-1,2,4-thiadiazole (PubChem CID 102943641) has the molecular formula C11H11IN2O2S and a molecular weight of 362.19 g/mol. Its IUPAC name is 5-[(3,4-dimethoxyphenyl)methyl]-3-iodo-1,2,4-thiadiazole.

Molecular Properties

Compound Name5-[(3,4-dimethoxyphenyl)methyl]-3-iodo-1,2,4-thiadiazole
PubChem CID102943641
Molecular FormulaC11H11IN2O2S
Molecular Weight362.19 g/mol
Exact Mass361.96
IUPAC Name5-[(3,4-dimethoxyphenyl)methyl]-3-iodo-1,2,4-thiadiazole
SMILESCOc1ccc(Cc2nc(I)ns2)cc1OC
InChIInChI=1S/C11H11IN2O2S/c1-15-8-4-3-7(5-9(8)16-2)6-10-13-11(12)14-17-10/h3-5H,6H2,1-2H3
InChIKeyDJLGMCUKPVZSLP-UHFFFAOYSA-N
XLogP2.75
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.19
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-thiadiazole
CID 46318449
[2-[(3,4-dimethoxyphenyl)methyl]-4-(methoxymethyl)-1,3-thiazol-5-yl]methanol
CID 82440112
4-(chloromethyl)-2-[(3,4-dimethoxyphenyl)methyl]-1,3-thiazole
CID 60863894
azane;4-benzyl-1,2-dimethoxybenzene
CID 69220644
2-[(3,4-dimethoxyphenyl)methyl]-4-(4-methoxyphenyl)-5-methyl-1,3-thiazole
CID 31264291
4-chloro-2-[(3,4-dimethoxyphenyl)methyl]-5-iodopyrimidine
CID 66292248
9-[(3,4-dimethoxyphenyl)methyl]acridine;hydrochloride
CID 117068960
6-[(3,4-dimethoxyphenyl)methyl]-3-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 985748
2-iodo-4-[(3-iodo-4-methoxyphenyl)methyl]-1-methoxybenzene
CID 139881431
3-(3,4-dimethoxyphenyl)-6-[(3,4-dimethoxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 3163918
4-[2-[(3,4-dimethoxyphenyl)methyl]-1,3-thiazol-4-yl]benzenesulfonamide
CID 60615860
[4-cyclopropyl-2-[(3,4-dimethoxyphenyl)methyl]-1,3-thiazol-5-yl]methanol
CID 82436116

Frequently Asked Questions

What is the IUPAC name of 5-[(3,4-dimethoxyphenyl)methyl]-3-iodo-1,2,4-thiadiazole?
The IUPAC name of 5-[(3,4-dimethoxyphenyl)methyl]-3-iodo-1,2,4-thiadiazole (CID 102943641) is 5-[(3,4-dimethoxyphenyl)methyl]-3-iodo-1,2,4-thiadiazole.
What is the SMILES notation for 5-[(3,4-dimethoxyphenyl)methyl]-3-iodo-1,2,4-thiadiazole?
The canonical SMILES for 5-[(3,4-dimethoxyphenyl)methyl]-3-iodo-1,2,4-thiadiazole is COc1ccc(Cc2nc(I)ns2)cc1OC.
What is the InChIKey of 5-[(3,4-dimethoxyphenyl)methyl]-3-iodo-1,2,4-thiadiazole?
The InChIKey is DJLGMCUKPVZSLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11IN2O2S/c1-15-8-4-3-7(5-9(8)16-2)6-10-13-11(12)14-17-10/h3-5H,6H2,1-2H3.
What are the key properties of 5-[(3,4-dimethoxyphenyl)methyl]-3-iodo-1,2,4-thiadiazole?
5-[(3,4-dimethoxyphenyl)methyl]-3-iodo-1,2,4-thiadiazole has a molecular weight of 362.19 g/mol, XLogP of 2.75, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,4-dimethoxyphenyl)methyl]-3-iodo-1,2,4-thiadiazole is sourced from PubChem (CID 102943641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).