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

C8H5N3O4S3 — CID 18707671

IUPAC2-[[5-(carboxymethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)Cc1nnc(Sc2ncc(C(=O)O)s2)s1
InChIInChI=1S/C8H5N3O4S3/c12-5(13)1-4-10-11-8(17-4)18-7-9-2-3(16-7)6(14)15/h2H,1H2,(H,12,13)(H,14,15)
InChIKeyYVRKVPSAQGQKEI-UHFFFAOYSA-N
MW303.35 g/mol
LogP1.47
Rot. Bonds5

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

2-[[5-(carboxymethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-1,3-thiazole-5-carboxylic acid (PubChem CID 18707671) has the molecular formula C8H5N3O4S3 and a molecular weight of 303.35 g/mol. Its IUPAC name is 2-[[5-(carboxymethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[5-(carboxymethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-1,3-thiazole-5-carboxylic acid
PubChem CID18707671
Molecular FormulaC8H5N3O4S3
Molecular Weight303.35 g/mol
Exact Mass302.94
IUPAC Name2-[[5-(carboxymethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)Cc1nnc(Sc2ncc(C(=O)O)s2)s1
InChIInChI=1S/C8H5N3O4S3/c12-5(13)1-4-10-11-8(17-4)18-7-9-2-3(16-7)6(14)15/h2H,1H2,(H,12,13)(H,14,15)
InChIKeyYVRKVPSAQGQKEI-UHFFFAOYSA-N
XLogP1.47
TPSA113.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.35
LogP ≤ 51.47
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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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(carboxymethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[[5-(carboxymethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-1,3-thiazole-5-carboxylic acid (CID 18707671) is 2-[[5-(carboxymethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[[5-(carboxymethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[[5-(carboxymethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-1,3-thiazole-5-carboxylic acid is O=C(O)Cc1nnc(Sc2ncc(C(=O)O)s2)s1.
What is the InChIKey of 2-[[5-(carboxymethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-1,3-thiazole-5-carboxylic acid?
The InChIKey is YVRKVPSAQGQKEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5N3O4S3/c12-5(13)1-4-10-11-8(17-4)18-7-9-2-3(16-7)6(14)15/h2H,1H2,(H,12,13)(H,14,15).
What are the key properties of 2-[[5-(carboxymethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-1,3-thiazole-5-carboxylic acid?
2-[[5-(carboxymethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 303.35 g/mol, XLogP of 1.47, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(carboxymethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 18707671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).