methyl 2-[5-(3-hydroxypropyl)-1,3,4-thiadiazol-2-yl]acetate

C8H12N2O3S — CID 54241391

IUPACmethyl 2-[5-(3-hydroxypropyl)-1,3,4-thiadiazol-2-yl]acetate
SMILESCOC(=O)Cc1nnc(CCCO)s1
InChIInChI=1S/C8H12N2O3S/c1-13-8(12)5-7-10-9-6(14-7)3-2-4-11/h11H,2-5H2,1H3
InChIKeyFIGUHZKDBZBMCE-UHFFFAOYSA-N
MW216.26 g/mol
LogP0.18
Rot. Bonds5

About methyl 2-[5-(3-hydroxypropyl)-1,3,4-thiadiazol-2-yl]acetate

methyl 2-[5-(3-hydroxypropyl)-1,3,4-thiadiazol-2-yl]acetate (PubChem CID 54241391) has the molecular formula C8H12N2O3S and a molecular weight of 216.26 g/mol. Its IUPAC name is methyl 2-[5-(3-hydroxypropyl)-1,3,4-thiadiazol-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-(3-hydroxypropyl)-1,3,4-thiadiazol-2-yl]acetate
PubChem CID54241391
Molecular FormulaC8H12N2O3S
Molecular Weight216.26 g/mol
Exact Mass216.06
IUPAC Namemethyl 2-[5-(3-hydroxypropyl)-1,3,4-thiadiazol-2-yl]acetate
SMILESCOC(=O)Cc1nnc(CCCO)s1
InChIInChI=1S/C8H12N2O3S/c1-13-8(12)5-7-10-9-6(14-7)3-2-4-11/h11H,2-5H2,1H3
InChIKeyFIGUHZKDBZBMCE-UHFFFAOYSA-N
XLogP0.18
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.26
LogP ≤ 50.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-(5-amino-1,3,4-thiadiazol-2-yl)propanoate
CID 54474128
5-(4-hydroxybutyl)-1,3,4-thiadiazole-2-carboxylate
CID 22123164
methyl 2-(5-fluoro-1,3-thiazol-2-yl)acetate
CID 131118432
methyl 4-[5-[[2-(4-aminophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butanoate
CID 119796331
methyl 5-[5-[[2-(4-methylphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]pentanoate
CID 71534293
methyl 2-[2-(4-hydroxybutyl)-4,5-dimethoxyphenyl]acetate
CID 175431518
methyl 2-[4-(1-aminoethyl)-1,3-thiazol-2-yl]acetate
CID 115021994
methyl 2-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium-2-yl]acetate bromide
CID 70081629
methyl 2-[5-(2-hydroxyethyl)-1,3-thiazol-4-yl]acetate
CID 20846330
methyl 4-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl-methylamino]butanoate
CID 80606553
methyl 4-[5-[[(2S)-2-amino-4-methylpentanoyl]amino]-1,3,4-thiadiazol-2-yl]butanoate;hydrochloride
CID 119796372
methyl 4-[5-[(2-amino-3-methylpentanoyl)amino]-1,3,4-thiadiazol-2-yl]butanoate;hydrochloride
CID 119796360

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-(3-hydroxypropyl)-1,3,4-thiadiazol-2-yl]acetate?
The IUPAC name of methyl 2-[5-(3-hydroxypropyl)-1,3,4-thiadiazol-2-yl]acetate (CID 54241391) is methyl 2-[5-(3-hydroxypropyl)-1,3,4-thiadiazol-2-yl]acetate.
What is the SMILES notation for methyl 2-[5-(3-hydroxypropyl)-1,3,4-thiadiazol-2-yl]acetate?
The canonical SMILES for methyl 2-[5-(3-hydroxypropyl)-1,3,4-thiadiazol-2-yl]acetate is COC(=O)Cc1nnc(CCCO)s1.
What is the InChIKey of methyl 2-[5-(3-hydroxypropyl)-1,3,4-thiadiazol-2-yl]acetate?
The InChIKey is FIGUHZKDBZBMCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O3S/c1-13-8(12)5-7-10-9-6(14-7)3-2-4-11/h11H,2-5H2,1H3.
What are the key properties of methyl 2-[5-(3-hydroxypropyl)-1,3,4-thiadiazol-2-yl]acetate?
methyl 2-[5-(3-hydroxypropyl)-1,3,4-thiadiazol-2-yl]acetate has a molecular weight of 216.26 g/mol, XLogP of 0.18, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-(3-hydroxypropyl)-1,3,4-thiadiazol-2-yl]acetate is sourced from PubChem (CID 54241391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).