ethyl 2-(4-chlorophenyl)-4-(dibromomethyl)-1,3-thiazole-5-carboxylate

C13H10Br2ClNO2S — CID 51355719

IUPACethyl 2-(4-chlorophenyl)-4-(dibromomethyl)-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(-c2ccc(Cl)cc2)nc1C(Br)Br
InChIInChI=1S/C13H10Br2ClNO2S/c1-2-19-13(18)10-9(11(14)15)17-12(20-10)7-3-5-8(16)6-4-7/h3-6,11H,2H2,1H3
InChIKeyMBUTVDOJIITWFB-UHFFFAOYSA-N
MW439.56 g/mol
LogP5.43
Rot. Bonds4

About ethyl 2-(4-chlorophenyl)-4-(dibromomethyl)-1,3-thiazole-5-carboxylate

ethyl 2-(4-chlorophenyl)-4-(dibromomethyl)-1,3-thiazole-5-carboxylate (PubChem CID 51355719) has the molecular formula C13H10Br2ClNO2S and a molecular weight of 439.56 g/mol. Its IUPAC name is ethyl 2-(4-chlorophenyl)-4-(dibromomethyl)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(4-chlorophenyl)-4-(dibromomethyl)-1,3-thiazole-5-carboxylate
PubChem CID51355719
Molecular FormulaC13H10Br2ClNO2S
Molecular Weight439.56 g/mol
Exact Mass436.85
IUPAC Nameethyl 2-(4-chlorophenyl)-4-(dibromomethyl)-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(-c2ccc(Cl)cc2)nc1C(Br)Br
InChIInChI=1S/C13H10Br2ClNO2S/c1-2-19-13(18)10-9(11(14)15)17-12(20-10)7-3-5-8(16)6-4-7/h3-6,11H,2H2,1H3
InChIKeyMBUTVDOJIITWFB-UHFFFAOYSA-N
XLogP5.43
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.56
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-chlorophenyl)-4-(dibromomethyl)-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-(4-chlorophenyl)-4-(dibromomethyl)-1,3-thiazole-5-carboxylate (CID 51355719) is ethyl 2-(4-chlorophenyl)-4-(dibromomethyl)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-(4-chlorophenyl)-4-(dibromomethyl)-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-(4-chlorophenyl)-4-(dibromomethyl)-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(-c2ccc(Cl)cc2)nc1C(Br)Br.
What is the InChIKey of ethyl 2-(4-chlorophenyl)-4-(dibromomethyl)-1,3-thiazole-5-carboxylate?
The InChIKey is MBUTVDOJIITWFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Br2ClNO2S/c1-2-19-13(18)10-9(11(14)15)17-12(20-10)7-3-5-8(16)6-4-7/h3-6,11H,2H2,1H3.
What are the key properties of ethyl 2-(4-chlorophenyl)-4-(dibromomethyl)-1,3-thiazole-5-carboxylate?
ethyl 2-(4-chlorophenyl)-4-(dibromomethyl)-1,3-thiazole-5-carboxylate has a molecular weight of 439.56 g/mol, XLogP of 5.43, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-chlorophenyl)-4-(dibromomethyl)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 51355719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).