4-(prop-2-ynoxymethyl)-1,3-thiazole-2-carboxylic acid

C8H7NO3S — CID 43664309

IUPAC4-(prop-2-ynoxymethyl)-1,3-thiazole-2-carboxylic acid
SMILESC#CCOCc1csc(C(=O)O)n1
InChIInChI=1S/C8H7NO3S/c1-2-3-12-4-6-5-13-7(9-6)8(10)11/h1,5H,3-4H2,(H,10,11)
InChIKeyZZAIEHWDRYIWHA-UHFFFAOYSA-N
MW197.21 g/mol
LogP0.99
Rot. Bonds4

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

4-(prop-2-ynoxymethyl)-1,3-thiazole-2-carboxylic acid (PubChem CID 43664309) has the molecular formula C8H7NO3S and a molecular weight of 197.21 g/mol. Its IUPAC name is 4-(prop-2-ynoxymethyl)-1,3-thiazole-2-carboxylic acid.

Molecular Properties

Compound Name4-(prop-2-ynoxymethyl)-1,3-thiazole-2-carboxylic acid
PubChem CID43664309
Molecular FormulaC8H7NO3S
Molecular Weight197.21 g/mol
Exact Mass197.01
IUPAC Name4-(prop-2-ynoxymethyl)-1,3-thiazole-2-carboxylic acid
SMILESC#CCOCc1csc(C(=O)O)n1
InChIInChI=1S/C8H7NO3S/c1-2-3-12-4-6-5-13-7(9-6)8(10)11/h1,5H,3-4H2,(H,10,11)
InChIKeyZZAIEHWDRYIWHA-UHFFFAOYSA-N
XLogP0.99
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.21
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-ethyl-1,3-thiazole-2-carboxylic acid
CID 39235458
4-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-1,3-thiazole-2-carboxylic acid
CID 102721454
4-[(3,5-difluorophenoxy)methyl]-1,3-thiazole-2-carboxylic acid
CID 62785193
4-[(hydroxyamino)methyl]-1,3-thiazole-2-carboxylic acid
CID 103282713
4-[(2,3,6-trimethylphenoxy)methyl]-1,3-thiazole-2-carboxylic acid
CID 43664330
4-[(4-chloro-2-fluorophenoxy)methyl]-1,3-thiazole-2-carboxylic acid
CID 114267798
4-(methylsulfanylmethyl)-1,3-thiazole-2-carboxylic acid
CID 61024778
4-[[(2-methylpropan-2-yl)oxyamino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103261428
4-[(5-fluoro-2-methylphenoxy)methyl]-1,3-thiazole-2-carboxylic acid
CID 102980015
4-[(4-bromo-2-chlorophenoxy)methyl]-1,3-thiazole-2-carboxylic acid
CID 43664287
4-[(4,4-dimethylcyclohexyl)oxymethyl]-1,3-thiazole-2-carboxylic acid
CID 114340364
4-(methylsulfonylmethyl)-1,3-thiazole-2-carboxylic acid
CID 61023178

Frequently Asked Questions

What is the IUPAC name of 4-(prop-2-ynoxymethyl)-1,3-thiazole-2-carboxylic acid?
The IUPAC name of 4-(prop-2-ynoxymethyl)-1,3-thiazole-2-carboxylic acid (CID 43664309) is 4-(prop-2-ynoxymethyl)-1,3-thiazole-2-carboxylic acid.
What is the SMILES notation for 4-(prop-2-ynoxymethyl)-1,3-thiazole-2-carboxylic acid?
The canonical SMILES for 4-(prop-2-ynoxymethyl)-1,3-thiazole-2-carboxylic acid is C#CCOCc1csc(C(=O)O)n1.
What is the InChIKey of 4-(prop-2-ynoxymethyl)-1,3-thiazole-2-carboxylic acid?
The InChIKey is ZZAIEHWDRYIWHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO3S/c1-2-3-12-4-6-5-13-7(9-6)8(10)11/h1,5H,3-4H2,(H,10,11).
What are the key properties of 4-(prop-2-ynoxymethyl)-1,3-thiazole-2-carboxylic acid?
4-(prop-2-ynoxymethyl)-1,3-thiazole-2-carboxylic acid has a molecular weight of 197.21 g/mol, XLogP of 0.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(prop-2-ynoxymethyl)-1,3-thiazole-2-carboxylic acid is sourced from PubChem (CID 43664309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).