ethane;methyl 2-prop-1-ynyl-1,3-thiazole-4-carboxylate

C10H13NO2S — CID 142313714

IUPACethane;methyl 2-prop-1-ynyl-1,3-thiazole-4-carboxylate
SMILESCC.CC#Cc1nc(C(=O)OC)cs1
InChIInChI=1S/C8H7NO2S.C2H6/c1-3-4-7-9-6(5-12-7)8(10)11-2;1-2/h5H,1-2H3;1-2H3
InChIKeyRHMSLQXKGLWROI-UHFFFAOYSA-N
MW211.29 g/mol
LogP2.33
Rot. Bonds1

About ethane;methyl 2-prop-1-ynyl-1,3-thiazole-4-carboxylate

ethane;methyl 2-prop-1-ynyl-1,3-thiazole-4-carboxylate (PubChem CID 142313714) has the molecular formula C10H13NO2S and a molecular weight of 211.29 g/mol. Its IUPAC name is ethane;methyl 2-prop-1-ynyl-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethane;methyl 2-prop-1-ynyl-1,3-thiazole-4-carboxylate
PubChem CID142313714
Molecular FormulaC10H13NO2S
Molecular Weight211.29 g/mol
Exact Mass211.07
IUPAC Nameethane;methyl 2-prop-1-ynyl-1,3-thiazole-4-carboxylate
SMILESCC.CC#Cc1nc(C(=O)OC)cs1
InChIInChI=1S/C8H7NO2S.C2H6/c1-3-4-7-9-6(5-12-7)8(10)11-2;1-2/h5H,1-2H3;1-2H3
InChIKeyRHMSLQXKGLWROI-UHFFFAOYSA-N
XLogP2.33
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.29
LogP ≤ 52.33
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

methyl 2-prop-1-ynyl-1,3-thiazole-4-carboxylate
CID 142313715
1-(2-prop-1-ynyl-1,3-thiazol-4-yl)ethanone
CID 142313557
methyl 2-methyl-1,3-thiazole-4-carboxylate
CID 14812829
4-methoxycarbonyl-1,3-thiazole-2-carboxylic acid
CID 84770279
methyl 2-(3-bromo-1,2-dihydroxypropyl)-1,3-thiazole-4-carboxylate
CID 171860069
methyl 2-(chloromethyl)-1,3-thiazole-4-carboxylate
CID 25067319
methyl 2-(sulfanylmethyl)-1,3-thiazole-4-carboxylate
CID 165481836
methyl 2-(2-methoxyethyl)-1,3-thiazole-4-carboxylate
CID 115422665
methyl 2-[(1S)-1-hydroxy-2-methylpropyl]-1,3-thiazole-4-carboxylate
CID 10998411
methyl 2-[(1R)-1-hydroxy-2-methylpropyl]-1,3-thiazole-4-carboxylate
CID 11378914
methyl 2-(2,2-dimethylcyclopropyl)-1,3-thiazole-4-carboxylate
CID 107925304
methyl 2-(1,2-dihydroxy-4-sulfanylbutyl)-1,3-thiazole-4-carboxylate
CID 171874179

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 2-prop-1-ynyl-1,3-thiazole-4-carboxylate?
The IUPAC name of ethane;methyl 2-prop-1-ynyl-1,3-thiazole-4-carboxylate (CID 142313714) is ethane;methyl 2-prop-1-ynyl-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethane;methyl 2-prop-1-ynyl-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethane;methyl 2-prop-1-ynyl-1,3-thiazole-4-carboxylate is CC.CC#Cc1nc(C(=O)OC)cs1.
What is the InChIKey of ethane;methyl 2-prop-1-ynyl-1,3-thiazole-4-carboxylate?
The InChIKey is RHMSLQXKGLWROI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO2S.C2H6/c1-3-4-7-9-6(5-12-7)8(10)11-2;1-2/h5H,1-2H3;1-2H3.
What are the key properties of ethane;methyl 2-prop-1-ynyl-1,3-thiazole-4-carboxylate?
ethane;methyl 2-prop-1-ynyl-1,3-thiazole-4-carboxylate has a molecular weight of 211.29 g/mol, XLogP of 2.33, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 2-prop-1-ynyl-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 142313714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).