diethyl 2-(4-bromo-1,3-thiazol-2-yl)propanedioate

C10H12BrNO4S — CID 175925898

IUPACdiethyl 2-(4-bromo-1,3-thiazol-2-yl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)c1nc(Br)cs1
InChIInChI=1S/C10H12BrNO4S/c1-3-15-9(13)7(10(14)16-4-2)8-12-6(11)5-17-8/h5,7H,3-4H2,1-2H3
InChIKeyJFCATWCUXJVRQC-UHFFFAOYSA-N
MW322.18 g/mol
LogP2.12
Rot. Bonds5

About diethyl 2-(4-bromo-1,3-thiazol-2-yl)propanedioate

diethyl 2-(4-bromo-1,3-thiazol-2-yl)propanedioate (PubChem CID 175925898) has the molecular formula C10H12BrNO4S and a molecular weight of 322.18 g/mol. Its IUPAC name is diethyl 2-(4-bromo-1,3-thiazol-2-yl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(4-bromo-1,3-thiazol-2-yl)propanedioate
PubChem CID175925898
Molecular FormulaC10H12BrNO4S
Molecular Weight322.18 g/mol
Exact Mass320.97
IUPAC Namediethyl 2-(4-bromo-1,3-thiazol-2-yl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)c1nc(Br)cs1
InChIInChI=1S/C10H12BrNO4S/c1-3-15-9(13)7(10(14)16-4-2)8-12-6(11)5-17-8/h5,7H,3-4H2,1-2H3
InChIKeyJFCATWCUXJVRQC-UHFFFAOYSA-N
XLogP2.12
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.18
LogP ≤ 52.12
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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Frequently Asked Questions

What is the IUPAC name of diethyl 2-(4-bromo-1,3-thiazol-2-yl)propanedioate?
The IUPAC name of diethyl 2-(4-bromo-1,3-thiazol-2-yl)propanedioate (CID 175925898) is diethyl 2-(4-bromo-1,3-thiazol-2-yl)propanedioate.
What is the SMILES notation for diethyl 2-(4-bromo-1,3-thiazol-2-yl)propanedioate?
The canonical SMILES for diethyl 2-(4-bromo-1,3-thiazol-2-yl)propanedioate is CCOC(=O)C(C(=O)OCC)c1nc(Br)cs1.
What is the InChIKey of diethyl 2-(4-bromo-1,3-thiazol-2-yl)propanedioate?
The InChIKey is JFCATWCUXJVRQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNO4S/c1-3-15-9(13)7(10(14)16-4-2)8-12-6(11)5-17-8/h5,7H,3-4H2,1-2H3.
What are the key properties of diethyl 2-(4-bromo-1,3-thiazol-2-yl)propanedioate?
diethyl 2-(4-bromo-1,3-thiazol-2-yl)propanedioate has a molecular weight of 322.18 g/mol, XLogP of 2.12, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(4-bromo-1,3-thiazol-2-yl)propanedioate is sourced from PubChem (CID 175925898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).