4-methyl-2-[[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]methyl]-1,3-thiazole-5-carboxylic acid

C13H14N2O3S3 — CID 63629831

IUPAC4-methyl-2-[[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]methyl]-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(CNC(=O)CSCc2cccs2)sc1C(=O)O
InChIInChI=1S/C13H14N2O3S3/c1-8-12(13(17)18)21-11(15-8)5-14-10(16)7-19-6-9-3-2-4-20-9/h2-4H,5-7H2,1H3,(H,14,16)(H,17,18)
InChIKeyRWWGBXRDQARINY-UHFFFAOYSA-N
MW342.47 g/mol
LogP2.76
Rot. Bonds7

About 4-methyl-2-[[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]methyl]-1,3-thiazole-5-carboxylic acid

4-methyl-2-[[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]methyl]-1,3-thiazole-5-carboxylic acid (PubChem CID 63629831) has the molecular formula C13H14N2O3S3 and a molecular weight of 342.47 g/mol. Its IUPAC name is 4-methyl-2-[[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]methyl]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-methyl-2-[[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]methyl]-1,3-thiazole-5-carboxylic acid
PubChem CID63629831
Molecular FormulaC13H14N2O3S3
Molecular Weight342.47 g/mol
Exact Mass342.02
IUPAC Name4-methyl-2-[[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]methyl]-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(CNC(=O)CSCc2cccs2)sc1C(=O)O
InChIInChI=1S/C13H14N2O3S3/c1-8-12(13(17)18)21-11(15-8)5-14-10(16)7-19-6-9-3-2-4-20-9/h2-4H,5-7H2,1H3,(H,14,16)(H,17,18)
InChIKeyRWWGBXRDQARINY-UHFFFAOYSA-N
XLogP2.76
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.47
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-methyl-2-[[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]methyl]-1,3-thiazole-5-carboxylic acid with MolForge

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Related Compounds

4-methyl-2-(thiophen-2-ylmethyl)-1,3-thiazole-5-carboxylic acid
CID 62502517
2-[[(2-butylsulfanylacetyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 55248025
3-[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]thiophene-2-carboxylic acid
CID 43358114
2-[(3-aminopropanoylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 63627979
4-methyl-2-[[(3-methylthiophene-2-carbonyl)amino]methyl]-1,3-thiazole-5-carboxylic acid
CID 63628129
2-[4-[[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]methyl]triazol-1-yl]acetic acid
CID 115457665
N-methyl-2-(thiophen-2-ylmethylsulfanyl)acetamide
CID 60645758
2-hydroxy-2-methyl-3-[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]propanoic acid
CID 66171992
4-methyl-2-[[(2-pyrazol-1-ylacetyl)amino]methyl]-1,3-thiazole-5-carboxylic acid
CID 63629001
2-(thiophen-2-ylmethylsulfanyl)-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide
CID 54885294
4-methyl-2-[(1,3-thiazol-2-ylmethylcarbamoylamino)methyl]-1,3-thiazole-5-carboxylic acid
CID 63629709
2-ethyl-2-[[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]methyl]butanoic acid
CID 115429786

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]methyl]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-methyl-2-[[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]methyl]-1,3-thiazole-5-carboxylic acid (CID 63629831) is 4-methyl-2-[[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]methyl]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-methyl-2-[[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]methyl]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-methyl-2-[[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]methyl]-1,3-thiazole-5-carboxylic acid is Cc1nc(CNC(=O)CSCc2cccs2)sc1C(=O)O.
What is the InChIKey of 4-methyl-2-[[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]methyl]-1,3-thiazole-5-carboxylic acid?
The InChIKey is RWWGBXRDQARINY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3S3/c1-8-12(13(17)18)21-11(15-8)5-14-10(16)7-19-6-9-3-2-4-20-9/h2-4H,5-7H2,1H3,(H,14,16)(H,17,18).
What are the key properties of 4-methyl-2-[[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]methyl]-1,3-thiazole-5-carboxylic acid?
4-methyl-2-[[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]methyl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 342.47 g/mol, XLogP of 2.76, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]methyl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 63629831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).