2-[(5-propyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1,3-thiazole-5-carboxylic acid

C9H9N3O2S3 — CID 18708259

IUPAC2-[(5-propyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1,3-thiazole-5-carboxylic acid
SMILESCCCc1nnc(Sc2ncc(C(=O)O)s2)s1
InChIInChI=1S/C9H9N3O2S3/c1-2-3-6-11-12-9(16-6)17-8-10-4-5(15-8)7(13)14/h4H,2-3H2,1H3,(H,13,14)
InChIKeyCPMUEYXPBYZHPD-UHFFFAOYSA-N
MW287.39 g/mol
LogP2.80
Rot. Bonds5

About 2-[(5-propyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1,3-thiazole-5-carboxylic acid

2-[(5-propyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1,3-thiazole-5-carboxylic acid (PubChem CID 18708259) has the molecular formula C9H9N3O2S3 and a molecular weight of 287.39 g/mol. Its IUPAC name is 2-[(5-propyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(5-propyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1,3-thiazole-5-carboxylic acid
PubChem CID18708259
Molecular FormulaC9H9N3O2S3
Molecular Weight287.39 g/mol
Exact Mass286.99
IUPAC Name2-[(5-propyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1,3-thiazole-5-carboxylic acid
SMILESCCCc1nnc(Sc2ncc(C(=O)O)s2)s1
InChIInChI=1S/C9H9N3O2S3/c1-2-3-6-11-12-9(16-6)17-8-10-4-5(15-8)7(13)14/h4H,2-3H2,1H3,(H,13,14)
InChIKeyCPMUEYXPBYZHPD-UHFFFAOYSA-N
XLogP2.80
TPSA75.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.39
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-propyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[(5-propyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1,3-thiazole-5-carboxylic acid (CID 18708259) is 2-[(5-propyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[(5-propyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[(5-propyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1,3-thiazole-5-carboxylic acid is CCCc1nnc(Sc2ncc(C(=O)O)s2)s1.
What is the InChIKey of 2-[(5-propyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1,3-thiazole-5-carboxylic acid?
The InChIKey is CPMUEYXPBYZHPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O2S3/c1-2-3-6-11-12-9(16-6)17-8-10-4-5(15-8)7(13)14/h4H,2-3H2,1H3,(H,13,14).
What are the key properties of 2-[(5-propyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1,3-thiazole-5-carboxylic acid?
2-[(5-propyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 287.39 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-propyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 18708259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).