2-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)acetic acid;hydrochloride

C8H8ClN3O3S — CID 75539412

IUPAC2-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)acetic acid;hydrochloride
SMILESCc1cc(=O)n2nc(CC(=O)O)sc2n1.Cl
InChIInChI=1S/C8H7N3O3S.ClH/c1-4-2-6(12)11-8(9-4)15-5(10-11)3-7(13)14;/h2H,3H2,1H3,(H,13,14);1H
InChIKeyRTCOCTQLDAYMCQ-UHFFFAOYSA-N
MW261.69 g/mol
LogP0.51
Rot. Bonds2

About 2-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)acetic acid;hydrochloride

2-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)acetic acid;hydrochloride (PubChem CID 75539412) has the molecular formula C8H8ClN3O3S and a molecular weight of 261.69 g/mol. Its IUPAC name is 2-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)acetic acid;hydrochloride.

Molecular Properties

Compound Name2-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)acetic acid;hydrochloride
PubChem CID75539412
Molecular FormulaC8H8ClN3O3S
Molecular Weight261.69 g/mol
Exact Mass261.00
IUPAC Name2-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)acetic acid;hydrochloride
SMILESCc1cc(=O)n2nc(CC(=O)O)sc2n1.Cl
InChIInChI=1S/C8H7N3O3S.ClH/c1-4-2-6(12)11-8(9-4)15-5(10-11)3-7(13)14;/h2H,3H2,1H3,(H,13,14);1H
InChIKeyRTCOCTQLDAYMCQ-UHFFFAOYSA-N
XLogP0.51
TPSA84.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.69
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methylamino]propanoic acid
CID 83194491
2-[1-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]azetidin-3-yl]acetic acid
CID 64618674
2-(azocan-1-ylmethyl)-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 9460630
2-(1-hydroxypropan-2-ylsulfanylmethyl)-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 112695367
2-(4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)acetic acid
CID 82554569
4-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methoxy]thiophene-2-carboxylic acid
CID 66439315
2-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 80703526
ethyl 3-[methyl-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]amino]propanoate
CID 62011842
2-[(3-hydroxypyrrolidin-1-yl)methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 62917529
7-methyl-2-[(5-phenyltetrazol-2-yl)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 8685074
(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 4-(hydroxymethyl)benzoate
CID 8737378
methyl-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]-[2-oxo-2-(propylamino)ethyl]azanium
CID 8790316

Frequently Asked Questions

What is the IUPAC name of 2-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)acetic acid;hydrochloride?
The IUPAC name of 2-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)acetic acid;hydrochloride (CID 75539412) is 2-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)acetic acid;hydrochloride.
What is the SMILES notation for 2-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)acetic acid;hydrochloride?
The canonical SMILES for 2-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)acetic acid;hydrochloride is Cc1cc(=O)n2nc(CC(=O)O)sc2n1.Cl.
What is the InChIKey of 2-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)acetic acid;hydrochloride?
The InChIKey is RTCOCTQLDAYMCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N3O3S.ClH/c1-4-2-6(12)11-8(9-4)15-5(10-11)3-7(13)14;/h2H,3H2,1H3,(H,13,14);1H.
What are the key properties of 2-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)acetic acid;hydrochloride?
2-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)acetic acid;hydrochloride has a molecular weight of 261.69 g/mol, XLogP of 0.51, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)acetic acid;hydrochloride is sourced from PubChem (CID 75539412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).