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

C9H7N3O4S3 — CID 18708606

IUPAC2-[[5-(2-carboxyethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)CCc1nnc(Sc2ncc(C(=O)O)s2)s1
InChIInChI=1S/C9H7N3O4S3/c13-6(14)2-1-5-11-12-9(18-5)19-8-10-3-4(17-8)7(15)16/h3H,1-2H2,(H,13,14)(H,15,16)
InChIKeyCZSJGWQDFLOMMI-UHFFFAOYSA-N
MW317.37 g/mol
LogP1.86
Rot. Bonds6

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

2-[[5-(2-carboxyethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-1,3-thiazole-5-carboxylic acid (PubChem CID 18708606) has the molecular formula C9H7N3O4S3 and a molecular weight of 317.37 g/mol. Its IUPAC name is 2-[[5-(2-carboxyethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[5-(2-carboxyethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-1,3-thiazole-5-carboxylic acid
PubChem CID18708606
Molecular FormulaC9H7N3O4S3
Molecular Weight317.37 g/mol
Exact Mass316.96
IUPAC Name2-[[5-(2-carboxyethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)CCc1nnc(Sc2ncc(C(=O)O)s2)s1
InChIInChI=1S/C9H7N3O4S3/c13-6(14)2-1-5-11-12-9(18-5)19-8-10-3-4(17-8)7(15)16/h3H,1-2H2,(H,13,14)(H,15,16)
InChIKeyCZSJGWQDFLOMMI-UHFFFAOYSA-N
XLogP1.86
TPSA113.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

Dithioether 1,3,4-thiadiazole, 8g
CID 42618082
2-(5-Carboxy-1,3-thiazol-2-yl)-1,3-thiazole-5-carboxylic acid
CID 165982839
2-[(5-Butyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1,3-thiazole-5-carboxylic acid
CID 18707537
2-[[5-(Carboxymethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-1,3-thiazole-5-carboxylic acid
CID 18707671
2-[[5-(2-Ethoxy-2-oxoethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-1,3-thiazole-5-carboxylic acid
CID 18707861
2-[(5-Propan-2-yl-1,3,4-thiadiazol-2-yl)sulfanyl]-1,3-thiazole-5-carboxylic acid
CID 18708166
2-[[5-(Hydroxymethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-1,3-thiazole-5-carboxylic acid
CID 18708240
2-[(5-Propyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1,3-thiazole-5-carboxylic acid
CID 18708259
2-(2-Butyltetrazol-5-yl)sulfanyl-1,3-thiazole-5-carboxylic acid
CID 18708528
2-[(5-Ethyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1,3-thiazole-5-carboxylic acid
CID 18708533
2-[(5-Methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1,3-thiazole-5-carboxylic acid
CID 18708686
2-[[5-(2-Amino-2-oxoethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-1,3-thiazole-5-carboxylic acid
CID 18708770

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-carboxyethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[[5-(2-carboxyethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-1,3-thiazole-5-carboxylic acid (CID 18708606) is 2-[[5-(2-carboxyethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[[5-(2-carboxyethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[[5-(2-carboxyethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-1,3-thiazole-5-carboxylic acid is O=C(O)CCc1nnc(Sc2ncc(C(=O)O)s2)s1.
What is the InChIKey of 2-[[5-(2-carboxyethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-1,3-thiazole-5-carboxylic acid?
The InChIKey is CZSJGWQDFLOMMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3O4S3/c13-6(14)2-1-5-11-12-9(18-5)19-8-10-3-4(17-8)7(15)16/h3H,1-2H2,(H,13,14)(H,15,16).
What are the key properties of 2-[[5-(2-carboxyethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-1,3-thiazole-5-carboxylic acid?
2-[[5-(2-carboxyethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 317.37 g/mol, XLogP of 1.86, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-carboxyethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 18708606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).