2-ethynyl-5-morpholin-4-yl-1,3-thiazole-4-carboxylic acid

C10H10N2O3S — CID 126482445

IUPAC2-ethynyl-5-morpholin-4-yl-1,3-thiazole-4-carboxylic acid
SMILESC#Cc1nc(C(=O)O)c(N2CCOCC2)s1
InChIInChI=1S/C10H10N2O3S/c1-2-7-11-8(10(13)14)9(16-7)12-3-5-15-6-4-12/h1H,3-6H2,(H,13,14)
InChIKeyWBARFFJSQPDUBC-UHFFFAOYSA-N
MW238.27 g/mol
LogP0.66
Rot. Bonds2

About 2-ethynyl-5-morpholin-4-yl-1,3-thiazole-4-carboxylic acid

2-ethynyl-5-morpholin-4-yl-1,3-thiazole-4-carboxylic acid (PubChem CID 126482445) has the molecular formula C10H10N2O3S and a molecular weight of 238.27 g/mol. Its IUPAC name is 2-ethynyl-5-morpholin-4-yl-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-ethynyl-5-morpholin-4-yl-1,3-thiazole-4-carboxylic acid
PubChem CID126482445
Molecular FormulaC10H10N2O3S
Molecular Weight238.27 g/mol
Exact Mass238.04
IUPAC Name2-ethynyl-5-morpholin-4-yl-1,3-thiazole-4-carboxylic acid
SMILESC#Cc1nc(C(=O)O)c(N2CCOCC2)s1
InChIInChI=1S/C10H10N2O3S/c1-2-7-11-8(10(13)14)9(16-7)12-3-5-15-6-4-12/h1H,3-6H2,(H,13,14)
InChIKeyWBARFFJSQPDUBC-UHFFFAOYSA-N
XLogP0.66
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.27
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

US10752598, Example 14
CID 126482862
Methyl 2-bromo-5-morpholinothiazole-4-carboxylate
CID 126482676
US11390631, Example 272
CID 126483334
5-[(3S)-3-(hydroxymethyl)piperazin-1-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylic acid
CID 121485738
5-(3-Oxo-4-morpholinyl)-2-(trifluoromethyl)-4-thiazolecarboxylic acid
CID 126482418
Ethyl 2-(1,1-difluoroethyl)-5-morpholin-4-yl-1,3-thiazole-4-carboxylate
CID 126482668
Ethyl 5-(3-methylmorpholin-4-yl)-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate
CID 134461662
Ethane;ethyl 5-(3-methylmorpholin-4-yl)-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate
CID 142552761
5-Piperazin-1-yl-2-(trifluoromethyl)-1,3-thiazole-4-carboxylic acid
CID 145121538
ethyl 5-[(2S)-2-methylmorpholin-4-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate
CID 153025408
5-[Methyl-[2-(2-oxoethoxy)ethyl]amino]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylic acid
CID 167159256
ethyl 5-[(3R)-3-methylmorpholin-4-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate
CID 173755519

Frequently Asked Questions

What is the IUPAC name of 2-ethynyl-5-morpholin-4-yl-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-ethynyl-5-morpholin-4-yl-1,3-thiazole-4-carboxylic acid (CID 126482445) is 2-ethynyl-5-morpholin-4-yl-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-ethynyl-5-morpholin-4-yl-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-ethynyl-5-morpholin-4-yl-1,3-thiazole-4-carboxylic acid is C#Cc1nc(C(=O)O)c(N2CCOCC2)s1.
What is the InChIKey of 2-ethynyl-5-morpholin-4-yl-1,3-thiazole-4-carboxylic acid?
The InChIKey is WBARFFJSQPDUBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O3S/c1-2-7-11-8(10(13)14)9(16-7)12-3-5-15-6-4-12/h1H,3-6H2,(H,13,14).
What are the key properties of 2-ethynyl-5-morpholin-4-yl-1,3-thiazole-4-carboxylic acid?
2-ethynyl-5-morpholin-4-yl-1,3-thiazole-4-carboxylic acid has a molecular weight of 238.27 g/mol, XLogP of 0.66, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethynyl-5-morpholin-4-yl-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 126482445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).