ethyl 4-(pent-1-yn-3-ylcarbamoyl)-1,3-thiazole-2-carboxylate

C12H14N2O3S — CID 106232865

IUPACethyl 4-(pent-1-yn-3-ylcarbamoyl)-1,3-thiazole-2-carboxylate
SMILESC#CC(CC)NC(=O)c1csc(C(=O)OCC)n1
InChIInChI=1S/C12H14N2O3S/c1-4-8(5-2)13-10(15)9-7-18-11(14-9)12(16)17-6-3/h1,7-8H,5-6H2,2-3H3,(H,13,15)
InChIKeyRZDLUWZUPAHKJN-UHFFFAOYSA-N
MW266.32 g/mol
LogP1.46
Rot. Bonds5

About ethyl 4-(pent-1-yn-3-ylcarbamoyl)-1,3-thiazole-2-carboxylate

ethyl 4-(pent-1-yn-3-ylcarbamoyl)-1,3-thiazole-2-carboxylate (PubChem CID 106232865) has the molecular formula C12H14N2O3S and a molecular weight of 266.32 g/mol. Its IUPAC name is ethyl 4-(pent-1-yn-3-ylcarbamoyl)-1,3-thiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-(pent-1-yn-3-ylcarbamoyl)-1,3-thiazole-2-carboxylate
PubChem CID106232865
Molecular FormulaC12H14N2O3S
Molecular Weight266.32 g/mol
Exact Mass266.07
IUPAC Nameethyl 4-(pent-1-yn-3-ylcarbamoyl)-1,3-thiazole-2-carboxylate
SMILESC#CC(CC)NC(=O)c1csc(C(=O)OCC)n1
InChIInChI=1S/C12H14N2O3S/c1-4-8(5-2)13-10(15)9-7-18-11(14-9)12(16)17-6-3/h1,7-8H,5-6H2,2-3H3,(H,13,15)
InChIKeyRZDLUWZUPAHKJN-UHFFFAOYSA-N
XLogP1.46
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 51.46
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

ethyl 4-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]-1,3-thiazole-2-carboxylate
CID 106283542
ethyl 4-[1-(1H-pyrazol-4-yl)ethylcarbamoyl]-1,3-thiazole-2-carboxylate
CID 106216641
ethyl 4-(4-methylsulfinylbutan-2-ylcarbamoyl)-1,3-thiazole-2-carboxylate
CID 116698275
ethyl 4-(1-methoxypentan-2-ylcarbamoyl)-1,3-thiazole-2-carboxylate
CID 116698071
ethyl 4-[1-(1H-imidazol-2-yl)propylcarbamoyl]-1,3-thiazole-2-carboxylate
CID 116698286
ethyl 4-[(1-methylcyclopropyl)carbamoyl]-1,3-thiazole-2-carboxylate
CID 116698267
ethyl 4-(3-methylbut-2-enylcarbamoyl)-1,3-thiazole-2-carboxylate
CID 106197397
ethyl 4-(cyclopent-3-en-1-ylcarbamoyl)-1,3-thiazole-2-carboxylate
CID 116698257
ethyl 4-[(2,6-dimethylphenyl)carbamoyl]-1,3-thiazole-2-carboxylate
CID 116697663
ethyl 4-[(3,5-difluorophenyl)carbamoyl]-1,3-thiazole-2-carboxylate
CID 116697662
ethyl 4-[2-(diethylamino)ethylcarbamoyl]-1,3-thiazole-2-carboxylate
CID 116697620
ethyl 4-[(4-methyl-1,3-oxazol-2-yl)carbamoyl]-1,3-thiazole-2-carboxylate
CID 116698293

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(pent-1-yn-3-ylcarbamoyl)-1,3-thiazole-2-carboxylate?
The IUPAC name of ethyl 4-(pent-1-yn-3-ylcarbamoyl)-1,3-thiazole-2-carboxylate (CID 106232865) is ethyl 4-(pent-1-yn-3-ylcarbamoyl)-1,3-thiazole-2-carboxylate.
What is the SMILES notation for ethyl 4-(pent-1-yn-3-ylcarbamoyl)-1,3-thiazole-2-carboxylate?
The canonical SMILES for ethyl 4-(pent-1-yn-3-ylcarbamoyl)-1,3-thiazole-2-carboxylate is C#CC(CC)NC(=O)c1csc(C(=O)OCC)n1.
What is the InChIKey of ethyl 4-(pent-1-yn-3-ylcarbamoyl)-1,3-thiazole-2-carboxylate?
The InChIKey is RZDLUWZUPAHKJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3S/c1-4-8(5-2)13-10(15)9-7-18-11(14-9)12(16)17-6-3/h1,7-8H,5-6H2,2-3H3,(H,13,15).
What are the key properties of ethyl 4-(pent-1-yn-3-ylcarbamoyl)-1,3-thiazole-2-carboxylate?
ethyl 4-(pent-1-yn-3-ylcarbamoyl)-1,3-thiazole-2-carboxylate has a molecular weight of 266.32 g/mol, XLogP of 1.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(pent-1-yn-3-ylcarbamoyl)-1,3-thiazole-2-carboxylate is sourced from PubChem (CID 106232865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).