3-(3-methyl-1,2-thiazol-5-yl)prop-2-ynoic acid

C7H5NO2S — CID 131020703

IUPAC3-(3-methyl-1,2-thiazol-5-yl)prop-2-ynoic acid
SMILESCc1cc(C#CC(=O)O)sn1
InChIInChI=1S/C7H5NO2S/c1-5-4-6(11-8-5)2-3-7(9)10/h4H,1H3,(H,9,10)
InChIKeyOSVUMTWDWBNGMB-UHFFFAOYSA-N
MW167.19 g/mol
LogP0.89
Rot. Bonds

About 3-(3-methyl-1,2-thiazol-5-yl)prop-2-ynoic acid

3-(3-methyl-1,2-thiazol-5-yl)prop-2-ynoic acid (PubChem CID 131020703) has the molecular formula C7H5NO2S and a molecular weight of 167.19 g/mol. Its IUPAC name is 3-(3-methyl-1,2-thiazol-5-yl)prop-2-ynoic acid.

Molecular Properties

Compound Name3-(3-methyl-1,2-thiazol-5-yl)prop-2-ynoic acid
PubChem CID131020703
Molecular FormulaC7H5NO2S
Molecular Weight167.19 g/mol
Exact Mass167.00
IUPAC Name3-(3-methyl-1,2-thiazol-5-yl)prop-2-ynoic acid
SMILESCc1cc(C#CC(=O)O)sn1
InChIInChI=1S/C7H5NO2S/c1-5-4-6(11-8-5)2-3-7(9)10/h4H,1H3,(H,9,10)
InChIKeyOSVUMTWDWBNGMB-UHFFFAOYSA-N
XLogP0.89
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.19
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-Methyl-5-prop-1-ynyl-1,2-thiazole
CID 54346384
3-Ethynyl-5-methyl-1,2-thiazole
CID 89053236
5-Ethynyl-3-methyl-1,2-thiazole
CID 118466015
5-But-1-ynyl-3-methyl-1,2-thiazole
CID 135142135
5-But-3-en-1-ynyl-3-methyl-1,2-thiazole
CID 142379201
4-(3-Methyl-1,2-thiazol-5-yl)but-3-yn-1-ol
CID 126985758
3-(3-Methyl-1,2-thiazol-5-yl)prop-2-yn-1-ol
CID 130624588
Ethyl 3-(3-methyl-1,2-thiazol-5-yl)prop-2-ynoate
CID 130947147
2-Methyl-4-(3-methyl-1,2-thiazol-5-yl)but-3-yn-2-ol
CID 131075662
Methyl 3-(3-methyl-1,2-thiazol-5-yl)prop-2-ynoate
CID 131183038
3-Methyl-1-(3-methyl-1,2-thiazol-5-yl)pent-1-yn-3-ol
CID 131190546

Frequently Asked Questions

What is the IUPAC name of 3-(3-methyl-1,2-thiazol-5-yl)prop-2-ynoic acid?
The IUPAC name of 3-(3-methyl-1,2-thiazol-5-yl)prop-2-ynoic acid (CID 131020703) is 3-(3-methyl-1,2-thiazol-5-yl)prop-2-ynoic acid.
What is the SMILES notation for 3-(3-methyl-1,2-thiazol-5-yl)prop-2-ynoic acid?
The canonical SMILES for 3-(3-methyl-1,2-thiazol-5-yl)prop-2-ynoic acid is Cc1cc(C#CC(=O)O)sn1.
What is the InChIKey of 3-(3-methyl-1,2-thiazol-5-yl)prop-2-ynoic acid?
The InChIKey is OSVUMTWDWBNGMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5NO2S/c1-5-4-6(11-8-5)2-3-7(9)10/h4H,1H3,(H,9,10).
What are the key properties of 3-(3-methyl-1,2-thiazol-5-yl)prop-2-ynoic acid?
3-(3-methyl-1,2-thiazol-5-yl)prop-2-ynoic acid has a molecular weight of 167.19 g/mol, XLogP of 0.89, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methyl-1,2-thiazol-5-yl)prop-2-ynoic acid is sourced from PubChem (CID 131020703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).