prop-2-ynyl 2-[2-(2,5-dimethylpyrrol-1-yl)-1,3-thiazol-4-yl]acetate

C14H14N2O2S — CID 75416759

IUPACprop-2-ynyl 2-[2-(2,5-dimethylpyrrol-1-yl)-1,3-thiazol-4-yl]acetate
SMILESC#CCOC(=O)Cc1csc(-n2c(C)ccc2C)n1
InChIInChI=1S/C14H14N2O2S/c1-4-7-18-13(17)8-12-9-19-14(15-12)16-10(2)5-6-11(16)3/h1,5-6,9H,7-8H2,2-3H3
InChIKeyOUVCVOBTOYNFLB-UHFFFAOYSA-N
MW274.34 g/mol
LogP2.27
Rot. Bonds4

About prop-2-ynyl 2-[2-(2,5-dimethylpyrrol-1-yl)-1,3-thiazol-4-yl]acetate

prop-2-ynyl 2-[2-(2,5-dimethylpyrrol-1-yl)-1,3-thiazol-4-yl]acetate (PubChem CID 75416759) has the molecular formula C14H14N2O2S and a molecular weight of 274.34 g/mol. Its IUPAC name is prop-2-ynyl 2-[2-(2,5-dimethylpyrrol-1-yl)-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameprop-2-ynyl 2-[2-(2,5-dimethylpyrrol-1-yl)-1,3-thiazol-4-yl]acetate
PubChem CID75416759
Molecular FormulaC14H14N2O2S
Molecular Weight274.34 g/mol
Exact Mass274.08
IUPAC Nameprop-2-ynyl 2-[2-(2,5-dimethylpyrrol-1-yl)-1,3-thiazol-4-yl]acetate
SMILESC#CCOC(=O)Cc1csc(-n2c(C)ccc2C)n1
InChIInChI=1S/C14H14N2O2S/c1-4-7-18-13(17)8-12-9-19-14(15-12)16-10(2)5-6-11(16)3/h1,5-6,9H,7-8H2,2-3H3
InChIKeyOUVCVOBTOYNFLB-UHFFFAOYSA-N
XLogP2.27
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.34
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(2,5-dimethylpyrrol-1-yl)-1,3-thiazol-4-yl]acetic acid
CID 16793348
ethyl 2-[2-(azepan-1-yl)-1,3-thiazol-4-yl]acetate
CID 80574155
2-[2-(2,5-dimethylpyrrol-1-yl)-1,3-thiazol-4-yl]-N-[(3R)-2-oxopiperidin-3-yl]acetamide
CID 97071122
N-[(1R)-1-(3,4-difluorophenyl)ethyl]-2-[2-(2,5-dimethylpyrrol-1-yl)-1,3-thiazol-4-yl]-N-methylacetamide
CID 51955974
ethyl 2-[2-(3,4-dimethoxypyrrolidin-1-yl)-1,3-thiazol-4-yl]acetate
CID 103541690
ethyl 2-[2-(3-oxo-1,2-benzothiazol-2-yl)-1,3-thiazol-4-yl]acetate
CID 2328662
ethyl 2-[2-(2-ethylpiperidin-1-yl)-1,3-thiazol-4-yl]acetate
CID 80574752
ethyl 2-(2-propan-2-yl-1,3-thiazol-4-yl)acetate
CID 10727325
2-[2-(2,5-dimethylpyrrol-1-yl)-1,3-thiazol-4-yl]-1-[4-[2-(tetrazol-1-yl)acetyl]piperazin-1-yl]ethanone
CID 112844390
ethyl 2-[2-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-1,3-thiazol-4-yl]acetate
CID 168662123
prop-2-ynyl 2-[2-[(3,4-dimethyl-1,3-thiazol-2-ylidene)amino]phenyl]acetate
CID 59114640
2-[2-(2,5-dimethylpyrrol-1-yl)-1,3-thiazol-4-yl]-N-[3-(dimethylsulfamoyl)-4-methylphenyl]acetamide
CID 112830352

Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl 2-[2-(2,5-dimethylpyrrol-1-yl)-1,3-thiazol-4-yl]acetate?
The IUPAC name of prop-2-ynyl 2-[2-(2,5-dimethylpyrrol-1-yl)-1,3-thiazol-4-yl]acetate (CID 75416759) is prop-2-ynyl 2-[2-(2,5-dimethylpyrrol-1-yl)-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for prop-2-ynyl 2-[2-(2,5-dimethylpyrrol-1-yl)-1,3-thiazol-4-yl]acetate?
The canonical SMILES for prop-2-ynyl 2-[2-(2,5-dimethylpyrrol-1-yl)-1,3-thiazol-4-yl]acetate is C#CCOC(=O)Cc1csc(-n2c(C)ccc2C)n1.
What is the InChIKey of prop-2-ynyl 2-[2-(2,5-dimethylpyrrol-1-yl)-1,3-thiazol-4-yl]acetate?
The InChIKey is OUVCVOBTOYNFLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O2S/c1-4-7-18-13(17)8-12-9-19-14(15-12)16-10(2)5-6-11(16)3/h1,5-6,9H,7-8H2,2-3H3.
What are the key properties of prop-2-ynyl 2-[2-(2,5-dimethylpyrrol-1-yl)-1,3-thiazol-4-yl]acetate?
prop-2-ynyl 2-[2-(2,5-dimethylpyrrol-1-yl)-1,3-thiazol-4-yl]acetate has a molecular weight of 274.34 g/mol, XLogP of 2.27, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl 2-[2-(2,5-dimethylpyrrol-1-yl)-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 75416759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).