5-(2-methylsulfanylethylamino)-1,3-thiazole-4-carboxylic acid

C7H10N2O2S2 — CID 64629683

IUPAC5-(2-methylsulfanylethylamino)-1,3-thiazole-4-carboxylic acid
SMILESCSCCNc1scnc1C(=O)O
InChIInChI=1S/C7H10N2O2S2/c1-12-3-2-8-6-5(7(10)11)9-4-13-6/h4,8H,2-3H2,1H3,(H,10,11)
InChIKeyUNVRSZILIXRDLP-UHFFFAOYSA-N
MW218.30 g/mol
LogP1.62
Rot. Bonds5

About 5-(2-methylsulfanylethylamino)-1,3-thiazole-4-carboxylic acid

5-(2-methylsulfanylethylamino)-1,3-thiazole-4-carboxylic acid (PubChem CID 64629683) has the molecular formula C7H10N2O2S2 and a molecular weight of 218.30 g/mol. Its IUPAC name is 5-(2-methylsulfanylethylamino)-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(2-methylsulfanylethylamino)-1,3-thiazole-4-carboxylic acid
PubChem CID64629683
Molecular FormulaC7H10N2O2S2
Molecular Weight218.30 g/mol
Exact Mass218.02
IUPAC Name5-(2-methylsulfanylethylamino)-1,3-thiazole-4-carboxylic acid
SMILESCSCCNc1scnc1C(=O)O
InChIInChI=1S/C7H10N2O2S2/c1-12-3-2-8-6-5(7(10)11)9-4-13-6/h4,8H,2-3H2,1H3,(H,10,11)
InChIKeyUNVRSZILIXRDLP-UHFFFAOYSA-N
XLogP1.62
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2-methylsulfanylethylamino)-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 5-(2-methylsulfanylethylamino)-1,3-thiazole-4-carboxylic acid (CID 64629683) is 5-(2-methylsulfanylethylamino)-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-(2-methylsulfanylethylamino)-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 5-(2-methylsulfanylethylamino)-1,3-thiazole-4-carboxylic acid is CSCCNc1scnc1C(=O)O.
What is the InChIKey of 5-(2-methylsulfanylethylamino)-1,3-thiazole-4-carboxylic acid?
The InChIKey is UNVRSZILIXRDLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O2S2/c1-12-3-2-8-6-5(7(10)11)9-4-13-6/h4,8H,2-3H2,1H3,(H,10,11).
What are the key properties of 5-(2-methylsulfanylethylamino)-1,3-thiazole-4-carboxylic acid?
5-(2-methylsulfanylethylamino)-1,3-thiazole-4-carboxylic acid has a molecular weight of 218.30 g/mol, XLogP of 1.62, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylsulfanylethylamino)-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 64629683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).