diethyl 2-(5-methyl-3H-1,3-thiazol-2-ylidene)propanedioate

C11H15NO4S — CID 11054312

IUPACdiethyl 2-(5-methyl-3H-1,3-thiazol-2-ylidene)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)=C1NC=C(C)S1
InChIInChI=1S/C11H15NO4S/c1-4-15-10(13)8(11(14)16-5-2)9-12-6-7(3)17-9/h6,12H,4-5H2,1-3H3
InChIKeyZWWAIUHGCNRXNA-UHFFFAOYSA-N
MW257.31 g/mol
LogP1.52
Rot. Bonds4

About diethyl 2-(5-methyl-3H-1,3-thiazol-2-ylidene)propanedioate

diethyl 2-(5-methyl-3H-1,3-thiazol-2-ylidene)propanedioate (PubChem CID 11054312) has the molecular formula C11H15NO4S and a molecular weight of 257.31 g/mol. Its IUPAC name is diethyl 2-(5-methyl-3H-1,3-thiazol-2-ylidene)propanedioate.

Molecular Properties

Compound Namediethyl 2-(5-methyl-3H-1,3-thiazol-2-ylidene)propanedioate
PubChem CID11054312
Molecular FormulaC11H15NO4S
Molecular Weight257.31 g/mol
Exact Mass257.07
IUPAC Namediethyl 2-(5-methyl-3H-1,3-thiazol-2-ylidene)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)=C1NC=C(C)S1
InChIInChI=1S/C11H15NO4S/c1-4-15-10(13)8(11(14)16-5-2)9-12-6-7(3)17-9/h6,12H,4-5H2,1-3H3
InChIKeyZWWAIUHGCNRXNA-UHFFFAOYSA-N
XLogP1.52
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

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ethyl (2E)-3-(4-methoxyphenyl)-2-(4-methyl-1,3-dithiol-2-ylidene)-3-oxopropanoate
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ethyl 2-oxo(213C)propanoate
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ethyl (Z)-2,3-diamino-3-(methylamino)prop-2-enoate
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ethyl 2,3-difluorobut-2-enoate
CID 73190120
diethyl (2Z,6R)-2-(1-methoxy-1-oxopropan-2-ylidene)-3,6-dihydro-1,3-thiazine-5,6-dicarboxylate
CID 98563006

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(5-methyl-3H-1,3-thiazol-2-ylidene)propanedioate?
The IUPAC name of diethyl 2-(5-methyl-3H-1,3-thiazol-2-ylidene)propanedioate (CID 11054312) is diethyl 2-(5-methyl-3H-1,3-thiazol-2-ylidene)propanedioate.
What is the SMILES notation for diethyl 2-(5-methyl-3H-1,3-thiazol-2-ylidene)propanedioate?
The canonical SMILES for diethyl 2-(5-methyl-3H-1,3-thiazol-2-ylidene)propanedioate is CCOC(=O)C(C(=O)OCC)=C1NC=C(C)S1.
What is the InChIKey of diethyl 2-(5-methyl-3H-1,3-thiazol-2-ylidene)propanedioate?
The InChIKey is ZWWAIUHGCNRXNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO4S/c1-4-15-10(13)8(11(14)16-5-2)9-12-6-7(3)17-9/h6,12H,4-5H2,1-3H3.
What are the key properties of diethyl 2-(5-methyl-3H-1,3-thiazol-2-ylidene)propanedioate?
diethyl 2-(5-methyl-3H-1,3-thiazol-2-ylidene)propanedioate has a molecular weight of 257.31 g/mol, XLogP of 1.52, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(5-methyl-3H-1,3-thiazol-2-ylidene)propanedioate is sourced from PubChem (CID 11054312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).