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

C8H7NO2S — CID 131183038

IUPACmethyl 3-(3-methyl-1,2-thiazol-5-yl)prop-2-ynoate
SMILESCOC(=O)C#Cc1cc(C)ns1
InChIInChI=1S/C8H7NO2S/c1-6-5-7(12-9-6)3-4-8(10)11-2/h5H,1-2H3
InChIKeyPAOUITKJJNHKBQ-UHFFFAOYSA-N
MW181.22 g/mol
LogP0.98
Rot. Bonds

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

methyl 3-(3-methyl-1,2-thiazol-5-yl)prop-2-ynoate (PubChem CID 131183038) has the molecular formula C8H7NO2S and a molecular weight of 181.22 g/mol. Its IUPAC name is methyl 3-(3-methyl-1,2-thiazol-5-yl)prop-2-ynoate.

Molecular Properties

Compound Namemethyl 3-(3-methyl-1,2-thiazol-5-yl)prop-2-ynoate
PubChem CID131183038
Molecular FormulaC8H7NO2S
Molecular Weight181.22 g/mol
Exact Mass181.02
IUPAC Namemethyl 3-(3-methyl-1,2-thiazol-5-yl)prop-2-ynoate
SMILESCOC(=O)C#Cc1cc(C)ns1
InChIInChI=1S/C8H7NO2S/c1-6-5-7(12-9-6)3-4-8(10)11-2/h5H,1-2H3
InChIKeyPAOUITKJJNHKBQ-UHFFFAOYSA-N
XLogP0.98
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.22
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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
Ethane;3-ethynyl-5-methyl-1,2-thiazole
CID 145527549
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
3-(3-Methyl-1,2-thiazol-5-yl)prop-2-ynoic acid
CID 131020703

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-methyl-1,2-thiazol-5-yl)prop-2-ynoate?
The IUPAC name of methyl 3-(3-methyl-1,2-thiazol-5-yl)prop-2-ynoate (CID 131183038) is methyl 3-(3-methyl-1,2-thiazol-5-yl)prop-2-ynoate.
What is the SMILES notation for methyl 3-(3-methyl-1,2-thiazol-5-yl)prop-2-ynoate?
The canonical SMILES for methyl 3-(3-methyl-1,2-thiazol-5-yl)prop-2-ynoate is COC(=O)C#Cc1cc(C)ns1.
What is the InChIKey of methyl 3-(3-methyl-1,2-thiazol-5-yl)prop-2-ynoate?
The InChIKey is PAOUITKJJNHKBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO2S/c1-6-5-7(12-9-6)3-4-8(10)11-2/h5H,1-2H3.
What are the key properties of methyl 3-(3-methyl-1,2-thiazol-5-yl)prop-2-ynoate?
methyl 3-(3-methyl-1,2-thiazol-5-yl)prop-2-ynoate has a molecular weight of 181.22 g/mol, XLogP of 0.98, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-methyl-1,2-thiazol-5-yl)prop-2-ynoate is sourced from PubChem (CID 131183038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).