methyl 4-(bromomethyl)-2-(4-chlorophenyl)-1,3-thiazole-5-carboxylate

C12H9BrClNO2S — CID 51356268

IUPACmethyl 4-(bromomethyl)-2-(4-chlorophenyl)-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(-c2ccc(Cl)cc2)nc1CBr
InChIInChI=1S/C12H9BrClNO2S/c1-17-12(16)10-9(6-13)15-11(18-10)7-2-4-8(14)5-3-7/h2-5H,6H2,1H3
InChIKeyNVEUUABXVKIKFP-UHFFFAOYSA-N
MW346.63 g/mol
LogP4.14
Rot. Bonds3

About methyl 4-(bromomethyl)-2-(4-chlorophenyl)-1,3-thiazole-5-carboxylate

methyl 4-(bromomethyl)-2-(4-chlorophenyl)-1,3-thiazole-5-carboxylate (PubChem CID 51356268) has the molecular formula C12H9BrClNO2S and a molecular weight of 346.63 g/mol. Its IUPAC name is methyl 4-(bromomethyl)-2-(4-chlorophenyl)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-(bromomethyl)-2-(4-chlorophenyl)-1,3-thiazole-5-carboxylate
PubChem CID51356268
Molecular FormulaC12H9BrClNO2S
Molecular Weight346.63 g/mol
Exact Mass344.92
IUPAC Namemethyl 4-(bromomethyl)-2-(4-chlorophenyl)-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(-c2ccc(Cl)cc2)nc1CBr
InChIInChI=1S/C12H9BrClNO2S/c1-17-12(16)10-9(6-13)15-11(18-10)7-2-4-8(14)5-3-7/h2-5H,6H2,1H3
InChIKeyNVEUUABXVKIKFP-UHFFFAOYSA-N
XLogP4.14
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.63
LogP ≤ 54.14
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 methyl 4-(bromomethyl)-2-(4-chlorophenyl)-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 4-(bromomethyl)-2-(4-chlorophenyl)-1,3-thiazole-5-carboxylate (CID 51356268) is methyl 4-(bromomethyl)-2-(4-chlorophenyl)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 4-(bromomethyl)-2-(4-chlorophenyl)-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 4-(bromomethyl)-2-(4-chlorophenyl)-1,3-thiazole-5-carboxylate is COC(=O)c1sc(-c2ccc(Cl)cc2)nc1CBr.
What is the InChIKey of methyl 4-(bromomethyl)-2-(4-chlorophenyl)-1,3-thiazole-5-carboxylate?
The InChIKey is NVEUUABXVKIKFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrClNO2S/c1-17-12(16)10-9(6-13)15-11(18-10)7-2-4-8(14)5-3-7/h2-5H,6H2,1H3.
What are the key properties of methyl 4-(bromomethyl)-2-(4-chlorophenyl)-1,3-thiazole-5-carboxylate?
methyl 4-(bromomethyl)-2-(4-chlorophenyl)-1,3-thiazole-5-carboxylate has a molecular weight of 346.63 g/mol, XLogP of 4.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(bromomethyl)-2-(4-chlorophenyl)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 51356268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).