ethyl 2-bromo-4-formyl-1,3-thiazole-5-carboxylate

C7H6BrNO3S — CID 155576720

IUPACethyl 2-bromo-4-formyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(Br)nc1C=O
InChIInChI=1S/C7H6BrNO3S/c1-2-12-6(11)5-4(3-10)9-7(8)13-5/h3H,2H2,1H3
InChIKeyZMFWKTLFEUTXNP-UHFFFAOYSA-N
MW264.10 g/mol
LogP1.89
Rot. Bonds3

About ethyl 2-bromo-4-formyl-1,3-thiazole-5-carboxylate

ethyl 2-bromo-4-formyl-1,3-thiazole-5-carboxylate (PubChem CID 155576720) has the molecular formula C7H6BrNO3S and a molecular weight of 264.10 g/mol. Its IUPAC name is ethyl 2-bromo-4-formyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-bromo-4-formyl-1,3-thiazole-5-carboxylate
PubChem CID155576720
Molecular FormulaC7H6BrNO3S
Molecular Weight264.10 g/mol
Exact Mass262.93
IUPAC Nameethyl 2-bromo-4-formyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(Br)nc1C=O
InChIInChI=1S/C7H6BrNO3S/c1-2-12-6(11)5-4(3-10)9-7(8)13-5/h3H,2H2,1H3
InChIKeyZMFWKTLFEUTXNP-UHFFFAOYSA-N
XLogP1.89
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.10
LogP ≤ 51.89
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-bromo-4-methyl-1,3-thiazole-5-carboxylate
CID 2824057
Ethyl 2,4-dimethylthiazole-5-carboxylate
CID 603810
Diethyl 2-methyl-1,3-thiazole-4,5-dicarboxylate
CID 2769386
Ethyl 2-chloro-4-methyl-1,3-thiazole-5-carboxylate
CID 594903
2-Bromo-4-trifluoromethyl-thiazole-5-carboxylic acid ethyl ester
CID 13282759
Methyl 2-bromo-4-methyl-1,3-thiazole-5-carboxylate
CID 13015616
Methyl 2-bromo-5-methyl-1,3-thiazole-4-carboxylate
CID 22493969
Methyl 5-formyl-1,3-thiazole-4-carboxylate
CID 60015572
Ethyl 4-formyl-1,3-thiazole-5-carboxylate
CID 85839614
Ethyl 2-bromo-4-(difluoromethyl)-1,3-thiazole-5-carboxylate
CID 117645299
Ethyl 2-fluoro-4-(trifluoromethyl)thiazole-5-carboxylate
CID 13282760
Methyl 4-formyl-1,3-thiazole-5-carboxylate
CID 86811589

Frequently Asked Questions

What is the IUPAC name of ethyl 2-bromo-4-formyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-bromo-4-formyl-1,3-thiazole-5-carboxylate (CID 155576720) is ethyl 2-bromo-4-formyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-bromo-4-formyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-bromo-4-formyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(Br)nc1C=O.
What is the InChIKey of ethyl 2-bromo-4-formyl-1,3-thiazole-5-carboxylate?
The InChIKey is ZMFWKTLFEUTXNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BrNO3S/c1-2-12-6(11)5-4(3-10)9-7(8)13-5/h3H,2H2,1H3.
What are the key properties of ethyl 2-bromo-4-formyl-1,3-thiazole-5-carboxylate?
ethyl 2-bromo-4-formyl-1,3-thiazole-5-carboxylate has a molecular weight of 264.10 g/mol, XLogP of 1.89, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-bromo-4-formyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 155576720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).