diethyl 2-ethyl-2-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]propanedioate

C15H23NO4S — CID 103972970

IUPACdiethyl 2-ethyl-2-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]propanedioate
SMILESCCOC(=O)C(CC)(CCc1scnc1C)C(=O)OCC
InChIInChI=1S/C15H23NO4S/c1-5-15(13(17)19-6-2,14(18)20-7-3)9-8-12-11(4)16-10-21-12/h10H,5-9H2,1-4H3
InChIKeyUQHZUWPFUPBWEX-UHFFFAOYSA-N
MW313.42 g/mol
LogP2.91
Rot. Bonds8

About diethyl 2-ethyl-2-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]propanedioate

diethyl 2-ethyl-2-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]propanedioate (PubChem CID 103972970) has the molecular formula C15H23NO4S and a molecular weight of 313.42 g/mol. Its IUPAC name is diethyl 2-ethyl-2-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-ethyl-2-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]propanedioate
PubChem CID103972970
Molecular FormulaC15H23NO4S
Molecular Weight313.42 g/mol
Exact Mass313.13
IUPAC Namediethyl 2-ethyl-2-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]propanedioate
SMILESCCOC(=O)C(CC)(CCc1scnc1C)C(=O)OCC
InChIInChI=1S/C15H23NO4S/c1-5-15(13(17)19-6-2,14(18)20-7-3)9-8-12-11(4)16-10-21-12/h10H,5-9H2,1-4H3
InChIKeyUQHZUWPFUPBWEX-UHFFFAOYSA-N
XLogP2.91
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-ethoxycarbonyl-2-ethyl-4-(4-methyl-1,3-thiazol-5-yl)butanoic acid
CID 103974382
ethyl 2-cyano-2-methyl-4-(4-methyl-1,3-thiazol-5-yl)butanoate
CID 114290119
2-methyl-4-(4-methyl-1,3-thiazol-5-yl)butan-2-amine
CID 65015632
2-carbamoyl-2-methyl-4-(4-methyl-1,3-thiazol-5-yl)butanoic acid
CID 114899727
bis[2-(4-methyl-1,3-thiazol-5-yl)ethyl] butanedioate
CID 10406736
2-ethyl-2-methyl-4-(4-methyl-1,3-thiazol-5-yl)butanenitrile
CID 65379325
2-(4-methyl-1,3-thiazol-5-yl)ethyl 3-(4-ethoxyphenyl)prop-2-enoate
CID 78782493
2-(aminomethyl)-4-(4-methyl-1,3-thiazol-5-yl)-2-phenylbutanoic acid
CID 106489403
2,2-dimethyl-6-(4-methyl-1,3-thiazol-5-yl)hexan-3-one
CID 79428990
triethyl-[2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-2-oxoethyl]azanium bromide
CID 167666489
2-ethyl-N,2-dimethyl-4-(4-methyl-1,3-thiazol-5-yl)butan-1-amine
CID 62724465
O-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]hydroxylamine
CID 11228942

Frequently Asked Questions

What is the IUPAC name of diethyl 2-ethyl-2-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]propanedioate?
The IUPAC name of diethyl 2-ethyl-2-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]propanedioate (CID 103972970) is diethyl 2-ethyl-2-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]propanedioate.
What is the SMILES notation for diethyl 2-ethyl-2-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]propanedioate?
The canonical SMILES for diethyl 2-ethyl-2-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]propanedioate is CCOC(=O)C(CC)(CCc1scnc1C)C(=O)OCC.
What is the InChIKey of diethyl 2-ethyl-2-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]propanedioate?
The InChIKey is UQHZUWPFUPBWEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO4S/c1-5-15(13(17)19-6-2,14(18)20-7-3)9-8-12-11(4)16-10-21-12/h10H,5-9H2,1-4H3.
What are the key properties of diethyl 2-ethyl-2-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]propanedioate?
diethyl 2-ethyl-2-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]propanedioate has a molecular weight of 313.42 g/mol, XLogP of 2.91, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-ethyl-2-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]propanedioate is sourced from PubChem (CID 103972970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).