3-(4-methoxyphenyl)-4-oxothiadiazolidine-5-carboxylic acid

C10H10N2O4S — CID 82372046

IUPAC3-(4-methoxyphenyl)-4-oxothiadiazolidine-5-carboxylic acid
SMILESCOc1ccc(N2NSC(C(=O)O)C2=O)cc1
InChIInChI=1S/C10H10N2O4S/c1-16-7-4-2-6(3-5-7)12-9(13)8(10(14)15)17-11-12/h2-5,8,11H,1H3,(H,14,15)
InChIKeySDVUCRCKRBNLKR-UHFFFAOYSA-N
MW254.27 g/mol
LogP0.65
Rot. Bonds3

About 3-(4-methoxyphenyl)-4-oxothiadiazolidine-5-carboxylic acid

3-(4-methoxyphenyl)-4-oxothiadiazolidine-5-carboxylic acid (PubChem CID 82372046) has the molecular formula C10H10N2O4S and a molecular weight of 254.27 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-4-oxothiadiazolidine-5-carboxylic acid.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-4-oxothiadiazolidine-5-carboxylic acid
PubChem CID82372046
Molecular FormulaC10H10N2O4S
Molecular Weight254.27 g/mol
Exact Mass254.04
IUPAC Name3-(4-methoxyphenyl)-4-oxothiadiazolidine-5-carboxylic acid
SMILESCOc1ccc(N2NSC(C(=O)O)C2=O)cc1
InChIInChI=1S/C10H10N2O4S/c1-16-7-4-2-6(3-5-7)12-9(13)8(10(14)15)17-11-12/h2-5,8,11H,1H3,(H,14,15)
InChIKeySDVUCRCKRBNLKR-UHFFFAOYSA-N
XLogP0.65
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.27
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-methoxyphenyl)-5-methyl-2-oxopyrrolidine-3-carboxylic acid
CID 140843821
1-(4-methoxyphenyl)-4-oxo-1,3-diazinane-5-carboxylic acid
CID 25224323
4-[[(5R)-1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]benzoic acid
CID 41016845
3-(4-fluorophenyl)-4-(4-methoxyphenyl)-5-oxothiomorpholine-2-carboxylic acid
CID 175653511
3-hydroxy-2-(4-methoxyphenyl)-5-oxo-1H-pyrazole-4-carboxylic acid
CID 137000087
3-acetyl-1-(4-methoxyphenyl)-5-propan-2-yl-2,5-dihydro-1,2,4-triazin-6-one
CID 540549
ethyl 1-(4-methoxyphenyl)-4,5-dioxopyrazolidine-3-carboxylate
CID 86584642
2-(4-methoxyphenyl)-3-(trifluoromethyl)-1,5-dihydropyrazole-4-carboxylic acid
CID 123904597
(3S,3aS,6aS)-3-hydroxy-5-(4-methoxyphenyl)-2,3,3a,6a-tetrahydrothieno[2,3-c]pyrrole-4,6-dione
CID 122364121
(3R)-1-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 28875717
(5S,7aR)-2-(4-methoxyphenyl)-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-5-carboxylic acid
CID 99864999
4-(4-methoxyphenyl)-3-(4-methylphenyl)-5-oxothiomorpholine-2-carboxylic acid
CID 171320510

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-4-oxothiadiazolidine-5-carboxylic acid?
The IUPAC name of 3-(4-methoxyphenyl)-4-oxothiadiazolidine-5-carboxylic acid (CID 82372046) is 3-(4-methoxyphenyl)-4-oxothiadiazolidine-5-carboxylic acid.
What is the SMILES notation for 3-(4-methoxyphenyl)-4-oxothiadiazolidine-5-carboxylic acid?
The canonical SMILES for 3-(4-methoxyphenyl)-4-oxothiadiazolidine-5-carboxylic acid is COc1ccc(N2NSC(C(=O)O)C2=O)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-4-oxothiadiazolidine-5-carboxylic acid?
The InChIKey is SDVUCRCKRBNLKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O4S/c1-16-7-4-2-6(3-5-7)12-9(13)8(10(14)15)17-11-12/h2-5,8,11H,1H3,(H,14,15).
What are the key properties of 3-(4-methoxyphenyl)-4-oxothiadiazolidine-5-carboxylic acid?
3-(4-methoxyphenyl)-4-oxothiadiazolidine-5-carboxylic acid has a molecular weight of 254.27 g/mol, XLogP of 0.65, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-4-oxothiadiazolidine-5-carboxylic acid is sourced from PubChem (CID 82372046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).