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

C7H5N3O3S3 — CID 18708240

IUPAC2-[[5-(hydroxymethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1cnc(Sc2nnc(CO)s2)s1
InChIInChI=1S/C7H5N3O3S3/c11-2-4-9-10-7(15-4)16-6-8-1-3(14-6)5(12)13/h1,11H,2H2,(H,12,13)
InChIKeyPFHFFBOZQSELCM-UHFFFAOYSA-N
MW275.34 g/mol
LogP1.34
Rot. Bonds4

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

2-[[5-(hydroxymethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-1,3-thiazole-5-carboxylic acid (PubChem CID 18708240) has the molecular formula C7H5N3O3S3 and a molecular weight of 275.34 g/mol. Its IUPAC name is 2-[[5-(hydroxymethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[5-(hydroxymethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-1,3-thiazole-5-carboxylic acid
PubChem CID18708240
Molecular FormulaC7H5N3O3S3
Molecular Weight275.34 g/mol
Exact Mass274.95
IUPAC Name2-[[5-(hydroxymethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1cnc(Sc2nnc(CO)s2)s1
InChIInChI=1S/C7H5N3O3S3/c11-2-4-9-10-7(15-4)16-6-8-1-3(14-6)5(12)13/h1,11H,2H2,(H,12,13)
InChIKeyPFHFFBOZQSELCM-UHFFFAOYSA-N
XLogP1.34
TPSA96.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.34
LogP ≤ 51.34
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-(hydroxymethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[[5-(hydroxymethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-1,3-thiazole-5-carboxylic acid (CID 18708240) is 2-[[5-(hydroxymethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[[5-(hydroxymethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[[5-(hydroxymethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-1,3-thiazole-5-carboxylic acid is O=C(O)c1cnc(Sc2nnc(CO)s2)s1.
What is the InChIKey of 2-[[5-(hydroxymethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-1,3-thiazole-5-carboxylic acid?
The InChIKey is PFHFFBOZQSELCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5N3O3S3/c11-2-4-9-10-7(15-4)16-6-8-1-3(14-6)5(12)13/h1,11H,2H2,(H,12,13).
What are the key properties of 2-[[5-(hydroxymethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-1,3-thiazole-5-carboxylic acid?
2-[[5-(hydroxymethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 275.34 g/mol, XLogP of 1.34, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(hydroxymethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 18708240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).