2-(3,4,5-trimethoxyphenyl)-1,3,4-thiadiazole

C11H12N2O3S — CID 141080417

IUPAC2-(3,4,5-trimethoxyphenyl)-1,3,4-thiadiazole
SMILESCOc1cc(-c2nncs2)cc(OC)c1OC
InChIInChI=1S/C11H12N2O3S/c1-14-8-4-7(11-13-12-6-17-11)5-9(15-2)10(8)16-3/h4-6H,1-3H3
InChIKeyHWRLZXXGSAHLJX-UHFFFAOYSA-N
MW252.29 g/mol
LogP2.23
Rot. Bonds4

About 2-(3,4,5-trimethoxyphenyl)-1,3,4-thiadiazole

2-(3,4,5-trimethoxyphenyl)-1,3,4-thiadiazole (PubChem CID 141080417) has the molecular formula C11H12N2O3S and a molecular weight of 252.29 g/mol. Its IUPAC name is 2-(3,4,5-trimethoxyphenyl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-(3,4,5-trimethoxyphenyl)-1,3,4-thiadiazole
PubChem CID141080417
Molecular FormulaC11H12N2O3S
Molecular Weight252.29 g/mol
Exact Mass252.06
IUPAC Name2-(3,4,5-trimethoxyphenyl)-1,3,4-thiadiazole
SMILESCOc1cc(-c2nncs2)cc(OC)c1OC
InChIInChI=1S/C11H12N2O3S/c1-14-8-4-7(11-13-12-6-17-11)5-9(15-2)10(8)16-3/h4-6H,1-3H3
InChIKeyHWRLZXXGSAHLJX-UHFFFAOYSA-N
XLogP2.23
TPSA53.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3-iodo-4-methoxyphenyl)-1,3,4-thiadiazole
CID 130052710
2-(3-methoxy-4-nitrophenyl)-1,3,4-thiadiazole
CID 175603855
2-pyridin-4-yl-5-(3,4,5-trimethoxyphenyl)-1,3,4-thiadiazole
CID 13171497
4-(3,4,5-trimethoxyphenyl)-1,3-thiazole
CID 4262449
2-[2-(3,4,5-trimethoxyphenyl)-1,3-thiazol-4-yl]ethanamine
CID 22692340
2-(3-fluoro-2-methoxyphenyl)-1,3,4-thiadiazole
CID 130052506
2-(3-iodo-2-methoxyphenyl)-1,3,4-thiadiazole
CID 130052517
2-chloro-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole
CID 82367352
4-methyl-2-(3,4,5-trimethoxyphenyl)-1,3-thiazole-5-carboxamide
CID 12813043
2-(3,5-dimethoxy-4-methylphenyl)-4-[[4-[[2-(3,4,5-trimethoxyphenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]methyl]-1,3-thiazole
CID 142201325
2-(3,4,5-trimethoxyphenyl)-1,3-benzothiazole
CID 160986314
2-(3,4,5-trimethoxyphenyl)-1,3-benzothiazole
CID 627307

Frequently Asked Questions

What is the IUPAC name of 2-(3,4,5-trimethoxyphenyl)-1,3,4-thiadiazole?
The IUPAC name of 2-(3,4,5-trimethoxyphenyl)-1,3,4-thiadiazole (CID 141080417) is 2-(3,4,5-trimethoxyphenyl)-1,3,4-thiadiazole.
What is the SMILES notation for 2-(3,4,5-trimethoxyphenyl)-1,3,4-thiadiazole?
The canonical SMILES for 2-(3,4,5-trimethoxyphenyl)-1,3,4-thiadiazole is COc1cc(-c2nncs2)cc(OC)c1OC.
What is the InChIKey of 2-(3,4,5-trimethoxyphenyl)-1,3,4-thiadiazole?
The InChIKey is HWRLZXXGSAHLJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O3S/c1-14-8-4-7(11-13-12-6-17-11)5-9(15-2)10(8)16-3/h4-6H,1-3H3.
What are the key properties of 2-(3,4,5-trimethoxyphenyl)-1,3,4-thiadiazole?
2-(3,4,5-trimethoxyphenyl)-1,3,4-thiadiazole has a molecular weight of 252.29 g/mol, XLogP of 2.23, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4,5-trimethoxyphenyl)-1,3,4-thiadiazole is sourced from PubChem (CID 141080417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).