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

C11H7Br2ClN2OS — CID 51355446

IUPAC2-(4-chlorophenyl)-4-(dibromomethyl)-1,3-thiazole-5-carboxamide
SMILESNC(=O)c1sc(-c2ccc(Cl)cc2)nc1C(Br)Br
InChIInChI=1S/C11H7Br2ClN2OS/c12-9(13)7-8(10(15)17)18-11(16-7)5-1-3-6(14)4-2-5/h1-4,9H,(H2,15,17)
InChIKeyVZJIJECEYYFVSF-UHFFFAOYSA-N
MW410.52 g/mol
LogP4.35
Rot. Bonds3

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

2-(4-chlorophenyl)-4-(dibromomethyl)-1,3-thiazole-5-carboxamide (PubChem CID 51355446) has the molecular formula C11H7Br2ClN2OS and a molecular weight of 410.52 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-4-(dibromomethyl)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)-4-(dibromomethyl)-1,3-thiazole-5-carboxamide
PubChem CID51355446
Molecular FormulaC11H7Br2ClN2OS
Molecular Weight410.52 g/mol
Exact Mass407.83
IUPAC Name2-(4-chlorophenyl)-4-(dibromomethyl)-1,3-thiazole-5-carboxamide
SMILESNC(=O)c1sc(-c2ccc(Cl)cc2)nc1C(Br)Br
InChIInChI=1S/C11H7Br2ClN2OS/c12-9(13)7-8(10(15)17)18-11(16-7)5-1-3-6(14)4-2-5/h1-4,9H,(H2,15,17)
InChIKeyVZJIJECEYYFVSF-UHFFFAOYSA-N
XLogP4.35
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 54.35
H-Bond Donors ≤ 51
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)-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-(4-chlorophenyl)-4-(dibromomethyl)-1,3-thiazole-5-carboxamide (CID 51355446) is 2-(4-chlorophenyl)-4-(dibromomethyl)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-(4-chlorophenyl)-4-(dibromomethyl)-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-(4-chlorophenyl)-4-(dibromomethyl)-1,3-thiazole-5-carboxamide is NC(=O)c1sc(-c2ccc(Cl)cc2)nc1C(Br)Br.
What is the InChIKey of 2-(4-chlorophenyl)-4-(dibromomethyl)-1,3-thiazole-5-carboxamide?
The InChIKey is VZJIJECEYYFVSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7Br2ClN2OS/c12-9(13)7-8(10(15)17)18-11(16-7)5-1-3-6(14)4-2-5/h1-4,9H,(H2,15,17).
What are the key properties of 2-(4-chlorophenyl)-4-(dibromomethyl)-1,3-thiazole-5-carboxamide?
2-(4-chlorophenyl)-4-(dibromomethyl)-1,3-thiazole-5-carboxamide has a molecular weight of 410.52 g/mol, XLogP of 4.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-4-(dibromomethyl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 51355446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).