4-(methylsulfanylmethyl)-1,3-thiazole-2-carboxylic acid

C6H7NO2S2 — CID 61024778

IUPAC4-(methylsulfanylmethyl)-1,3-thiazole-2-carboxylic acid
SMILESCSCc1csc(C(=O)O)n1
InChIInChI=1S/C6H7NO2S2/c1-10-2-4-3-11-5(7-4)6(8)9/h3H,2H2,1H3,(H,8,9)
InChIKeySCLTXMPEGVLJGA-UHFFFAOYSA-N
MW189.26 g/mol
LogP1.70
Rot. Bonds3

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

4-(methylsulfanylmethyl)-1,3-thiazole-2-carboxylic acid (PubChem CID 61024778) has the molecular formula C6H7NO2S2 and a molecular weight of 189.26 g/mol. Its IUPAC name is 4-(methylsulfanylmethyl)-1,3-thiazole-2-carboxylic acid.

Molecular Properties

Compound Name4-(methylsulfanylmethyl)-1,3-thiazole-2-carboxylic acid
PubChem CID61024778
Molecular FormulaC6H7NO2S2
Molecular Weight189.26 g/mol
Exact Mass188.99
IUPAC Name4-(methylsulfanylmethyl)-1,3-thiazole-2-carboxylic acid
SMILESCSCc1csc(C(=O)O)n1
InChIInChI=1S/C6H7NO2S2/c1-10-2-4-3-11-5(7-4)6(8)9/h3H,2H2,1H3,(H,8,9)
InChIKeySCLTXMPEGVLJGA-UHFFFAOYSA-N
XLogP1.70
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.26
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-ethyl-1,3-thiazole-2-carboxylic acid
CID 39235458
4-(3-methylbutylsulfanylmethyl)-1,3-thiazole-2-carboxylic acid
CID 107746403
4-(methylsulfonylmethyl)-1,3-thiazole-2-carboxylic acid
CID 61023178
4-[(hydroxyamino)methyl]-1,3-thiazole-2-carboxylic acid
CID 103282713
N-[4-(methylsulfanylmethyl)-1,3-thiazol-2-yl]acetamide
CID 47263059
4-[[(2-methylpropan-2-yl)oxyamino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103261428
4-[methyl(2-methylsulfanylethyl)carbamoyl]-1,3-thiazole-2-carboxylic acid
CID 104892993
4-[(2,5-dichlorophenyl)sulfanylmethyl]-1,3-thiazole-2-carboxylic acid
CID 43664392
4-[(3-chlorophenyl)sulfanylmethyl]-1,3-thiazole-2-carboxylic acid
CID 62645923
4-(azetidin-1-ylmethyl)-1,3-thiazole-2-carboxylic acid
CID 130547609
4-[(3-amino-4-pyridinyl)sulfanylmethyl]-1,3-thiazole-2-carboxylic acid
CID 61319868
4-[(3-amino-2-pyridinyl)sulfanylmethyl]-1,3-thiazole-2-carboxylic acid
CID 61319881

Frequently Asked Questions

What is the IUPAC name of 4-(methylsulfanylmethyl)-1,3-thiazole-2-carboxylic acid?
The IUPAC name of 4-(methylsulfanylmethyl)-1,3-thiazole-2-carboxylic acid (CID 61024778) is 4-(methylsulfanylmethyl)-1,3-thiazole-2-carboxylic acid.
What is the SMILES notation for 4-(methylsulfanylmethyl)-1,3-thiazole-2-carboxylic acid?
The canonical SMILES for 4-(methylsulfanylmethyl)-1,3-thiazole-2-carboxylic acid is CSCc1csc(C(=O)O)n1.
What is the InChIKey of 4-(methylsulfanylmethyl)-1,3-thiazole-2-carboxylic acid?
The InChIKey is SCLTXMPEGVLJGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NO2S2/c1-10-2-4-3-11-5(7-4)6(8)9/h3H,2H2,1H3,(H,8,9).
What are the key properties of 4-(methylsulfanylmethyl)-1,3-thiazole-2-carboxylic acid?
4-(methylsulfanylmethyl)-1,3-thiazole-2-carboxylic acid has a molecular weight of 189.26 g/mol, XLogP of 1.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methylsulfanylmethyl)-1,3-thiazole-2-carboxylic acid is sourced from PubChem (CID 61024778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).