2-methylsulfanyl-1,3-thiazole-5-carboxylic acid

C5H5NO2S2 — CID 58688333

IUPAC2-methylsulfanyl-1,3-thiazole-5-carboxylic acid
SMILESCSc1ncc(C(=O)O)s1
InChIInChI=1S/C5H5NO2S2/c1-9-5-6-2-3(10-5)4(7)8/h2H,1H3,(H,7,8)
InChIKeyBWCOHLFKFURXKL-UHFFFAOYSA-N
MW175.23 g/mol
LogP1.56
Rot. Bonds2

About 2-methylsulfanyl-1,3-thiazole-5-carboxylic acid

2-methylsulfanyl-1,3-thiazole-5-carboxylic acid (PubChem CID 58688333) has the molecular formula C5H5NO2S2 and a molecular weight of 175.23 g/mol. Its IUPAC name is 2-methylsulfanyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-methylsulfanyl-1,3-thiazole-5-carboxylic acid
PubChem CID58688333
Molecular FormulaC5H5NO2S2
Molecular Weight175.23 g/mol
Exact Mass174.98
IUPAC Name2-methylsulfanyl-1,3-thiazole-5-carboxylic acid
SMILESCSc1ncc(C(=O)O)s1
InChIInChI=1S/C5H5NO2S2/c1-9-5-6-2-3(10-5)4(7)8/h2H,1H3,(H,7,8)
InChIKeyBWCOHLFKFURXKL-UHFFFAOYSA-N
XLogP1.56
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.23
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-Thiazolecarboxylic acid, 2-methyl-
CID 98845
Tizoprolic Acid
CID 65773
Methyl 2-bromothiazole-5-carboxylate
CID 2773502
5-Thiazolecarboxylic acid, 2-ethyl-
CID 207755
2-Chloro-thiazole-5-carboxylic acid
CID 1481389
Thiazole-5-carboxylic acid
CID 84494
Ethyl thiazole-5-carboxylate
CID 459108
Methyl 1,3-thiazole-5-carboxylate
CID 331117
Methyl 2-chloro-1,3-thiazole-5-carboxylate
CID 12897294
2-Acetyl-1,3-thiazole-5-carboxylic acid
CID 49853468
2-(1,1-Dimethylethyl)-5-thiazolecarboxylic acid
CID 19885529
2-Bromothiazole-5-carboxylic acid
CID 2763210

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-methylsulfanyl-1,3-thiazole-5-carboxylic acid (CID 58688333) is 2-methylsulfanyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-methylsulfanyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-methylsulfanyl-1,3-thiazole-5-carboxylic acid is CSc1ncc(C(=O)O)s1.
What is the InChIKey of 2-methylsulfanyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is BWCOHLFKFURXKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5NO2S2/c1-9-5-6-2-3(10-5)4(7)8/h2H,1H3,(H,7,8).
What are the key properties of 2-methylsulfanyl-1,3-thiazole-5-carboxylic acid?
2-methylsulfanyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 175.23 g/mol, XLogP of 1.56, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 58688333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).