4-(1,3,4-thiadiazol-2-ylcarbamoylamino)cyclopent-2-ene-1-carboxylic acid

C9H10N4O3S — CID 79216812

IUPAC4-(1,3,4-thiadiazol-2-ylcarbamoylamino)cyclopent-2-ene-1-carboxylic acid
SMILESO=C(Nc1nncs1)NC1C=CC(C(=O)O)C1
InChIInChI=1S/C9H10N4O3S/c14-7(15)5-1-2-6(3-5)11-8(16)12-9-13-10-4-17-9/h1-2,4-6H,3H2,(H,14,15)(H2,11,12,13,16)
InChIKeyAJADMAUOFYATQZ-UHFFFAOYSA-N
MW254.27 g/mol
LogP0.69
Rot. Bonds3

About 4-(1,3,4-thiadiazol-2-ylcarbamoylamino)cyclopent-2-ene-1-carboxylic acid

4-(1,3,4-thiadiazol-2-ylcarbamoylamino)cyclopent-2-ene-1-carboxylic acid (PubChem CID 79216812) has the molecular formula C9H10N4O3S and a molecular weight of 254.27 g/mol. Its IUPAC name is 4-(1,3,4-thiadiazol-2-ylcarbamoylamino)cyclopent-2-ene-1-carboxylic acid.

Molecular Properties

Compound Name4-(1,3,4-thiadiazol-2-ylcarbamoylamino)cyclopent-2-ene-1-carboxylic acid
PubChem CID79216812
Molecular FormulaC9H10N4O3S
Molecular Weight254.27 g/mol
Exact Mass254.05
IUPAC Name4-(1,3,4-thiadiazol-2-ylcarbamoylamino)cyclopent-2-ene-1-carboxylic acid
SMILESO=C(Nc1nncs1)NC1C=CC(C(=O)O)C1
InChIInChI=1S/C9H10N4O3S/c14-7(15)5-1-2-6(3-5)11-8(16)12-9-13-10-4-17-9/h1-2,4-6H,3H2,(H,14,15)(H2,11,12,13,16)
InChIKeyAJADMAUOFYATQZ-UHFFFAOYSA-N
XLogP0.69
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.27
LogP ≤ 50.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3,4-thiadiazol-2-ylcarbamoylamino)cyclopent-2-ene-1-carboxylic acid?
The IUPAC name of 4-(1,3,4-thiadiazol-2-ylcarbamoylamino)cyclopent-2-ene-1-carboxylic acid (CID 79216812) is 4-(1,3,4-thiadiazol-2-ylcarbamoylamino)cyclopent-2-ene-1-carboxylic acid.
What is the SMILES notation for 4-(1,3,4-thiadiazol-2-ylcarbamoylamino)cyclopent-2-ene-1-carboxylic acid?
The canonical SMILES for 4-(1,3,4-thiadiazol-2-ylcarbamoylamino)cyclopent-2-ene-1-carboxylic acid is O=C(Nc1nncs1)NC1C=CC(C(=O)O)C1.
What is the InChIKey of 4-(1,3,4-thiadiazol-2-ylcarbamoylamino)cyclopent-2-ene-1-carboxylic acid?
The InChIKey is AJADMAUOFYATQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4O3S/c14-7(15)5-1-2-6(3-5)11-8(16)12-9-13-10-4-17-9/h1-2,4-6H,3H2,(H,14,15)(H2,11,12,13,16).
What are the key properties of 4-(1,3,4-thiadiazol-2-ylcarbamoylamino)cyclopent-2-ene-1-carboxylic acid?
4-(1,3,4-thiadiazol-2-ylcarbamoylamino)cyclopent-2-ene-1-carboxylic acid has a molecular weight of 254.27 g/mol, XLogP of 0.69, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3,4-thiadiazol-2-ylcarbamoylamino)cyclopent-2-ene-1-carboxylic acid is sourced from PubChem (CID 79216812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).