5-(carboxymethyl)-1,3-thiazole-4-carboxylic acid

C6H5NO4S — CID 82405580

IUPAC5-(carboxymethyl)-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)Cc1scnc1C(=O)O
InChIInChI=1S/C6H5NO4S/c8-4(9)1-3-5(6(10)11)7-2-12-3/h2H,1H2,(H,8,9)(H,10,11)
InChIKeyOUBOIPAPMLQIAJ-UHFFFAOYSA-N
MW187.18 g/mol
LogP0.47
Rot. Bonds3

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

5-(carboxymethyl)-1,3-thiazole-4-carboxylic acid (PubChem CID 82405580) has the molecular formula C6H5NO4S and a molecular weight of 187.18 g/mol. Its IUPAC name is 5-(carboxymethyl)-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(carboxymethyl)-1,3-thiazole-4-carboxylic acid
PubChem CID82405580
Molecular FormulaC6H5NO4S
Molecular Weight187.18 g/mol
Exact Mass186.99
IUPAC Name5-(carboxymethyl)-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)Cc1scnc1C(=O)O
InChIInChI=1S/C6H5NO4S/c8-4(9)1-3-5(6(10)11)7-2-12-3/h2H,1H2,(H,8,9)(H,10,11)
InChIKeyOUBOIPAPMLQIAJ-UHFFFAOYSA-N
XLogP0.47
TPSA87.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.18
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-(phenoxymethyl)-1,3-thiazole-4-carboxylic acid
CID 117214552
5-[[2-hydroxyethyl(methyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 82068963
5-[(cyclopropylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 117214529
2-(4-phenyl-1,3-thiazol-5-yl)acetic acid
CID 28948458
2-(4-nitro-1,3-thiazol-5-yl)acetic acid
CID 83876882
5-[(4-bromophenoxy)methyl]-1,3-thiazole-4-carboxylic acid
CID 117214584
2-[4-(4-bromophenyl)-1,3-thiazol-5-yl]acetic acid
CID 39418910
2-[5-(2-bromoethyl)-1,3-thiazol-4-yl]acetic acid
CID 174616560
5-[[(1-phosphanylazetidin-3-yl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66601491
2-[4-(4-ethylphenyl)-1,3-thiazol-5-yl]acetic acid
CID 39349792
2-[[2-(4-methyl-1,3-thiazol-5-yl)acetyl]amino]acetic acid
CID 12933946
5-(2-aminoethylamino)-1,3-thiazole-4-carboxylic acid
CID 64631692

Frequently Asked Questions

What is the IUPAC name of 5-(carboxymethyl)-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 5-(carboxymethyl)-1,3-thiazole-4-carboxylic acid (CID 82405580) is 5-(carboxymethyl)-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-(carboxymethyl)-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 5-(carboxymethyl)-1,3-thiazole-4-carboxylic acid is O=C(O)Cc1scnc1C(=O)O.
What is the InChIKey of 5-(carboxymethyl)-1,3-thiazole-4-carboxylic acid?
The InChIKey is OUBOIPAPMLQIAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5NO4S/c8-4(9)1-3-5(6(10)11)7-2-12-3/h2H,1H2,(H,8,9)(H,10,11).
What are the key properties of 5-(carboxymethyl)-1,3-thiazole-4-carboxylic acid?
5-(carboxymethyl)-1,3-thiazole-4-carboxylic acid has a molecular weight of 187.18 g/mol, XLogP of 0.47, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(carboxymethyl)-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 82405580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).