2-(4-chlorophenyl)-4-(dibromomethyl)-N,N-diethyl-1,3-thiazole-5-carboxamide

C15H15Br2ClN2OS — CID 51355715

IUPAC2-(4-chlorophenyl)-4-(dibromomethyl)-N,N-diethyl-1,3-thiazole-5-carboxamide
SMILESCCN(CC)C(=O)c1sc(-c2ccc(Cl)cc2)nc1C(Br)Br
InChIInChI=1S/C15H15Br2ClN2OS/c1-3-20(4-2)15(21)12-11(13(16)17)19-14(22-12)9-5-7-10(18)8-6-9/h5-8,13H,3-4H2,1-2H3
InChIKeyRQTSPRDOSAWGFD-UHFFFAOYSA-N
MW466.63 g/mol
LogP5.73
Rot. Bonds5

About 2-(4-chlorophenyl)-4-(dibromomethyl)-N,N-diethyl-1,3-thiazole-5-carboxamide

2-(4-chlorophenyl)-4-(dibromomethyl)-N,N-diethyl-1,3-thiazole-5-carboxamide (PubChem CID 51355715) has the molecular formula C15H15Br2ClN2OS and a molecular weight of 466.63 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-4-(dibromomethyl)-N,N-diethyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)-4-(dibromomethyl)-N,N-diethyl-1,3-thiazole-5-carboxamide
PubChem CID51355715
Molecular FormulaC15H15Br2ClN2OS
Molecular Weight466.63 g/mol
Exact Mass463.90
IUPAC Name2-(4-chlorophenyl)-4-(dibromomethyl)-N,N-diethyl-1,3-thiazole-5-carboxamide
SMILESCCN(CC)C(=O)c1sc(-c2ccc(Cl)cc2)nc1C(Br)Br
InChIInChI=1S/C15H15Br2ClN2OS/c1-3-20(4-2)15(21)12-11(13(16)17)19-14(22-12)9-5-7-10(18)8-6-9/h5-8,13H,3-4H2,1-2H3
InChIKeyRQTSPRDOSAWGFD-UHFFFAOYSA-N
XLogP5.73
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.63
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2-(4-chlorophenyl)-4-(dibromomethyl)-N,N-diethyl-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-(4-chlorophenyl)-4-(dibromomethyl)-N,N-diethyl-1,3-thiazole-5-carboxamide (CID 51355715) is 2-(4-chlorophenyl)-4-(dibromomethyl)-N,N-diethyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-(4-chlorophenyl)-4-(dibromomethyl)-N,N-diethyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-(4-chlorophenyl)-4-(dibromomethyl)-N,N-diethyl-1,3-thiazole-5-carboxamide is CCN(CC)C(=O)c1sc(-c2ccc(Cl)cc2)nc1C(Br)Br.
What is the InChIKey of 2-(4-chlorophenyl)-4-(dibromomethyl)-N,N-diethyl-1,3-thiazole-5-carboxamide?
The InChIKey is RQTSPRDOSAWGFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15Br2ClN2OS/c1-3-20(4-2)15(21)12-11(13(16)17)19-14(22-12)9-5-7-10(18)8-6-9/h5-8,13H,3-4H2,1-2H3.
What are the key properties of 2-(4-chlorophenyl)-4-(dibromomethyl)-N,N-diethyl-1,3-thiazole-5-carboxamide?
2-(4-chlorophenyl)-4-(dibromomethyl)-N,N-diethyl-1,3-thiazole-5-carboxamide has a molecular weight of 466.63 g/mol, XLogP of 5.73, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-4-(dibromomethyl)-N,N-diethyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 51355715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).