ethyl 5-(2-prop-2-ynylsulfanylethylamino)-1,3-thiazole-4-carboxylate

C11H14N2O2S2 — CID 114188234

IUPACethyl 5-(2-prop-2-ynylsulfanylethylamino)-1,3-thiazole-4-carboxylate
SMILESC#CCSCCNc1scnc1C(=O)OCC
InChIInChI=1S/C11H14N2O2S2/c1-3-6-16-7-5-12-10-9(13-8-17-10)11(14)15-4-2/h1,8,12H,4-7H2,2H3
InChIKeyXAQFLKZHZNAQAT-UHFFFAOYSA-N
MW270.38 g/mol
LogP2.10
Rot. Bonds7

About ethyl 5-(2-prop-2-ynylsulfanylethylamino)-1,3-thiazole-4-carboxylate

ethyl 5-(2-prop-2-ynylsulfanylethylamino)-1,3-thiazole-4-carboxylate (PubChem CID 114188234) has the molecular formula C11H14N2O2S2 and a molecular weight of 270.38 g/mol. Its IUPAC name is ethyl 5-(2-prop-2-ynylsulfanylethylamino)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(2-prop-2-ynylsulfanylethylamino)-1,3-thiazole-4-carboxylate
PubChem CID114188234
Molecular FormulaC11H14N2O2S2
Molecular Weight270.38 g/mol
Exact Mass270.05
IUPAC Nameethyl 5-(2-prop-2-ynylsulfanylethylamino)-1,3-thiazole-4-carboxylate
SMILESC#CCSCCNc1scnc1C(=O)OCC
InChIInChI=1S/C11H14N2O2S2/c1-3-6-16-7-5-12-10-9(13-8-17-10)11(14)15-4-2/h1,8,12H,4-7H2,2H3
InChIKeyXAQFLKZHZNAQAT-UHFFFAOYSA-N
XLogP2.10
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.38
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-(2,2-dimethylbutylamino)-1,3-thiazole-4-carboxylate
CID 103465035
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ethyl 5-(4-propan-2-yloxybutylamino)-1,3-thiazole-4-carboxylate
CID 106015850
ethyl 5-[(3-amino-2,2-dimethyl-3-oxopropyl)amino]-1,3-thiazole-4-carboxylate
CID 106279442
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ethyl 5-(3,3-dimethylbutan-2-ylamino)-1,3-thiazole-4-carboxylate
CID 113458065
5-(2-methylsulfanylethylamino)-1,3-thiazole-4-carboxylic acid
CID 64629683
ethyl 5-benzamido-1,3-thiazole-4-carboxylate
CID 102425607
ethyl 5-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-1,3-thiazole-4-carboxylate
CID 66407798
ethyl 5-[[(1S)-1-phenylethyl]amino]-1,3-thiazole-4-carboxylate
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CID 103064920

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2-prop-2-ynylsulfanylethylamino)-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 5-(2-prop-2-ynylsulfanylethylamino)-1,3-thiazole-4-carboxylate (CID 114188234) is ethyl 5-(2-prop-2-ynylsulfanylethylamino)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(2-prop-2-ynylsulfanylethylamino)-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 5-(2-prop-2-ynylsulfanylethylamino)-1,3-thiazole-4-carboxylate is C#CCSCCNc1scnc1C(=O)OCC.
What is the InChIKey of ethyl 5-(2-prop-2-ynylsulfanylethylamino)-1,3-thiazole-4-carboxylate?
The InChIKey is XAQFLKZHZNAQAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O2S2/c1-3-6-16-7-5-12-10-9(13-8-17-10)11(14)15-4-2/h1,8,12H,4-7H2,2H3.
What are the key properties of ethyl 5-(2-prop-2-ynylsulfanylethylamino)-1,3-thiazole-4-carboxylate?
ethyl 5-(2-prop-2-ynylsulfanylethylamino)-1,3-thiazole-4-carboxylate has a molecular weight of 270.38 g/mol, XLogP of 2.10, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2-prop-2-ynylsulfanylethylamino)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 114188234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).