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

C9H12N2O2S — CID 7171906

IUPACethyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
SMILESC=CCNc1nc(C(=O)OCC)cs1
InChIInChI=1S/C9H12N2O2S/c1-3-5-10-9-11-7(6-14-9)8(12)13-4-2/h3,6H,1,4-5H2,2H3,(H,10,11)
InChIKeyPFGIVCNFWXBOPM-UHFFFAOYSA-N
MW212.27 g/mol
LogP1.92
Rot. Bonds5

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

ethyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate (PubChem CID 7171906) has the molecular formula C9H12N2O2S and a molecular weight of 212.27 g/mol. Its IUPAC name is ethyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
PubChem CID7171906
Molecular FormulaC9H12N2O2S
Molecular Weight212.27 g/mol
Exact Mass212.06
IUPAC Nameethyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
SMILESC=CCNc1nc(C(=O)OCC)cs1
InChIInChI=1S/C9H12N2O2S/c1-3-5-10-9-11-7(6-14-9)8(12)13-4-2/h3,6H,1,4-5H2,2H3,(H,10,11)
InChIKeyPFGIVCNFWXBOPM-UHFFFAOYSA-N
XLogP1.92
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.27
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 2-aminothiazole-4-carboxylate
CID 73216
Ethyl 2-acetamido-1,3-thiazole-4-carboxylate
CID 702548
Ethyl 2-amino-1,3-thiazole-4-carboxylate hydrochloride
CID 16192542
Methyl 2-amino-1,3-thiazole-4-carboxylate
CID 840099
Ethyl 2-[(2-morpholin-4-ylacetyl)amino]-1,3-thiazole-4-carboxylate
CID 396823
Ethyl 2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-1,3-thiazole-4-carboxylate
CID 396824
Ethyl 2-butanamido-1,3-thiazole-4-carboxylate
CID 2326262
Ethyl 2-[3(diethylamino)propanamido]-thiazole-4-carboxylate
CID 396826
Ethyl 2-(2,2-dimethylpropanoylamino)-1,3-thiazole-4-carboxylate
CID 4067264
Ethyl 2-carbamimidamido-1,3-thiazole-4-carboxylate
CID 2736342
4-Thiazolecarboxylic acid, 2-(ethylamino)-, ethyl ester
CID 15053541
Ethyl 2-(methylamino)-1,3-thiazole-4-carboxylate
CID 19611072

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate (CID 7171906) is ethyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate is C=CCNc1nc(C(=O)OCC)cs1.
What is the InChIKey of ethyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate?
The InChIKey is PFGIVCNFWXBOPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2S/c1-3-5-10-9-11-7(6-14-9)8(12)13-4-2/h3,6H,1,4-5H2,2H3,(H,10,11).
What are the key properties of ethyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate?
ethyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate has a molecular weight of 212.27 g/mol, XLogP of 1.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 7171906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).