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

C8H7N3O2S3 — CID 18708533

IUPAC2-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1,3-thiazole-5-carboxylic acid
SMILESCCc1nnc(Sc2ncc(C(=O)O)s2)s1
InChIInChI=1S/C8H7N3O2S3/c1-2-5-10-11-8(15-5)16-7-9-3-4(14-7)6(12)13/h3H,2H2,1H3,(H,12,13)
InChIKeyHPXXISMRWYROEK-UHFFFAOYSA-N
MW273.36 g/mol
LogP2.41
Rot. Bonds4

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

2-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1,3-thiazole-5-carboxylic acid (PubChem CID 18708533) has the molecular formula C8H7N3O2S3 and a molecular weight of 273.36 g/mol. Its IUPAC name is 2-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1,3-thiazole-5-carboxylic acid
PubChem CID18708533
Molecular FormulaC8H7N3O2S3
Molecular Weight273.36 g/mol
Exact Mass272.97
IUPAC Name2-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1,3-thiazole-5-carboxylic acid
SMILESCCc1nnc(Sc2ncc(C(=O)O)s2)s1
InChIInChI=1S/C8H7N3O2S3/c1-2-5-10-11-8(15-5)16-7-9-3-4(14-7)6(12)13/h3H,2H2,1H3,(H,12,13)
InChIKeyHPXXISMRWYROEK-UHFFFAOYSA-N
XLogP2.41
TPSA75.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.36
LogP ≤ 52.41
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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Related Compounds

5-Thiazolecarboxylic acid, 2-ethyl-
CID 207755
Dithioether 1,3,4-thiadiazole, 8g
CID 42618082
2-(Methylsulfanyl)-1,3-thiazole-5-carboxylic acid
CID 58688333
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-(2-Ethyltetrazol-5-yl)sulfanyl-1,3-thiazole-5-carboxylic acid
CID 18707839
2-[[5-(2-Ethoxy-2-oxoethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-1,3-thiazole-5-carboxylic acid
CID 18707861
2-[2-(Carboxymethyl)tetrazol-5-yl]sulfanyl-1,3-thiazole-5-carboxylic acid
CID 18708160
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

Frequently Asked Questions

What is the IUPAC name of 2-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1,3-thiazole-5-carboxylic acid (CID 18708533) is 2-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1,3-thiazole-5-carboxylic acid is CCc1nnc(Sc2ncc(C(=O)O)s2)s1.
What is the InChIKey of 2-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1,3-thiazole-5-carboxylic acid?
The InChIKey is HPXXISMRWYROEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N3O2S3/c1-2-5-10-11-8(15-5)16-7-9-3-4(14-7)6(12)13/h3H,2H2,1H3,(H,12,13).
What are the key properties of 2-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1,3-thiazole-5-carboxylic acid?
2-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 273.36 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 18708533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).