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

C10H9N3O4S3 — CID 18707861

IUPAC2-[[5-(2-ethoxy-2-oxoethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-1,3-thiazole-5-carboxylic acid
SMILESCCOC(=O)Cc1nnc(Sc2ncc(C(=O)O)s2)s1
InChIInChI=1S/C10H9N3O4S3/c1-2-17-7(14)3-6-12-13-10(19-6)20-9-11-4-5(18-9)8(15)16/h4H,2-3H2,1H3,(H,15,16)
InChIKeyRUXRTFSYBVCJCT-UHFFFAOYSA-N
MW331.40 g/mol
LogP1.95
Rot. Bonds6

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

2-[[5-(2-ethoxy-2-oxoethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-1,3-thiazole-5-carboxylic acid (PubChem CID 18707861) has the molecular formula C10H9N3O4S3 and a molecular weight of 331.40 g/mol. Its IUPAC name is 2-[[5-(2-ethoxy-2-oxoethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[5-(2-ethoxy-2-oxoethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-1,3-thiazole-5-carboxylic acid
PubChem CID18707861
Molecular FormulaC10H9N3O4S3
Molecular Weight331.40 g/mol
Exact Mass330.98
IUPAC Name2-[[5-(2-ethoxy-2-oxoethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-1,3-thiazole-5-carboxylic acid
SMILESCCOC(=O)Cc1nnc(Sc2ncc(C(=O)O)s2)s1
InChIInChI=1S/C10H9N3O4S3/c1-2-17-7(14)3-6-12-13-10(19-6)20-9-11-4-5(18-9)8(15)16/h4H,2-3H2,1H3,(H,15,16)
InChIKeyRUXRTFSYBVCJCT-UHFFFAOYSA-N
XLogP1.95
TPSA102.27 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.40
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-(2-ethoxy-2-oxoethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[[5-(2-ethoxy-2-oxoethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-1,3-thiazole-5-carboxylic acid (CID 18707861) is 2-[[5-(2-ethoxy-2-oxoethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[[5-(2-ethoxy-2-oxoethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[[5-(2-ethoxy-2-oxoethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-1,3-thiazole-5-carboxylic acid is CCOC(=O)Cc1nnc(Sc2ncc(C(=O)O)s2)s1.
What is the InChIKey of 2-[[5-(2-ethoxy-2-oxoethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-1,3-thiazole-5-carboxylic acid?
The InChIKey is RUXRTFSYBVCJCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O4S3/c1-2-17-7(14)3-6-12-13-10(19-6)20-9-11-4-5(18-9)8(15)16/h4H,2-3H2,1H3,(H,15,16).
What are the key properties of 2-[[5-(2-ethoxy-2-oxoethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-1,3-thiazole-5-carboxylic acid?
2-[[5-(2-ethoxy-2-oxoethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 331.40 g/mol, XLogP of 1.95, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-ethoxy-2-oxoethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 18707861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).