ethane;ethyl 2-(3-oxopropyl)-1,3-thiazole-5-carboxylate

C11H17NO3S — CID 145400595

IUPACethane;ethyl 2-(3-oxopropyl)-1,3-thiazole-5-carboxylate
SMILESCC.CCOC(=O)c1cnc(CCC=O)s1
InChIInChI=1S/C9H11NO3S.C2H6/c1-2-13-9(12)7-6-10-8(14-7)4-3-5-11;1-2/h5-6H,2-4H2,1H3;1-2H3
InChIKeyKTAJRMKMAZQBGE-UHFFFAOYSA-N
MW243.33 g/mol
LogP2.48
Rot. Bonds5

About ethane;ethyl 2-(3-oxopropyl)-1,3-thiazole-5-carboxylate

ethane;ethyl 2-(3-oxopropyl)-1,3-thiazole-5-carboxylate (PubChem CID 145400595) has the molecular formula C11H17NO3S and a molecular weight of 243.33 g/mol. Its IUPAC name is ethane;ethyl 2-(3-oxopropyl)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethane;ethyl 2-(3-oxopropyl)-1,3-thiazole-5-carboxylate
PubChem CID145400595
Molecular FormulaC11H17NO3S
Molecular Weight243.33 g/mol
Exact Mass243.09
IUPAC Nameethane;ethyl 2-(3-oxopropyl)-1,3-thiazole-5-carboxylate
SMILESCC.CCOC(=O)c1cnc(CCC=O)s1
InChIInChI=1S/C9H11NO3S.C2H6/c1-2-13-9(12)7-6-10-8(14-7)4-3-5-11;1-2/h5-6H,2-4H2,1H3;1-2H3
InChIKeyKTAJRMKMAZQBGE-UHFFFAOYSA-N
XLogP2.48
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.33
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(formamidomethyl)-1,3-thiazole-5-carboxylate
CID 71425005
ethyl 2-methyl-1,3-thiazole-5-carboxylate
CID 12808791
but-3-ynyl 2-propyl-1,3-thiazole-5-carboxylate
CID 71988250
ethyl 2-ethylsulfanyl-1,3-thiazole-5-carboxylate
CID 173319674
pyridin-2-ylmethyl 2-propyl-1,3-thiazole-5-carboxylate
CID 21415069
ethyl 2-[(2-chloroacetyl)amino]-1,3-thiazole-5-carboxylate
CID 83306355
ethyl 2-(4-ethoxy-4-oxobut-1-enyl)-1,3-thiazole-5-carboxylate
CID 170796541
2-ethoxycarbonyl-1,3-thiazole-5-carboxylic acid
CID 66714979
1-[2-(2-ethoxyethyl)-1,3-thiazol-5-yl]ethanone
CID 106815106
chlorobenzene;ethyl 2-chloro-1,3-thiazole-5-carboxylate
CID 20535196
ethyl 2-(2-methylphenyl)-1,3-thiazole-5-carboxylate
CID 91757223
ethyl 2-(3-acetamido-1,2-dihydroxypropyl)-1,3-thiazole-5-carboxylate
CID 170830493

Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 2-(3-oxopropyl)-1,3-thiazole-5-carboxylate?
The IUPAC name of ethane;ethyl 2-(3-oxopropyl)-1,3-thiazole-5-carboxylate (CID 145400595) is ethane;ethyl 2-(3-oxopropyl)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethane;ethyl 2-(3-oxopropyl)-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethane;ethyl 2-(3-oxopropyl)-1,3-thiazole-5-carboxylate is CC.CCOC(=O)c1cnc(CCC=O)s1.
What is the InChIKey of ethane;ethyl 2-(3-oxopropyl)-1,3-thiazole-5-carboxylate?
The InChIKey is KTAJRMKMAZQBGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO3S.C2H6/c1-2-13-9(12)7-6-10-8(14-7)4-3-5-11;1-2/h5-6H,2-4H2,1H3;1-2H3.
What are the key properties of ethane;ethyl 2-(3-oxopropyl)-1,3-thiazole-5-carboxylate?
ethane;ethyl 2-(3-oxopropyl)-1,3-thiazole-5-carboxylate has a molecular weight of 243.33 g/mol, XLogP of 2.48, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl 2-(3-oxopropyl)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 145400595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).