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

C13H11Br2ClN2OS — CID 51355447

IUPAC2-(4-chlorophenyl)-4-(dibromomethyl)-N,N-dimethyl-1,3-thiazole-5-carboxamide
SMILESCN(C)C(=O)c1sc(-c2ccc(Cl)cc2)nc1C(Br)Br
InChIInChI=1S/C13H11Br2ClN2OS/c1-18(2)13(19)10-9(11(14)15)17-12(20-10)7-3-5-8(16)6-4-7/h3-6,11H,1-2H3
InChIKeyAFVOFOCACILIQT-UHFFFAOYSA-N
MW438.57 g/mol
LogP4.95
Rot. Bonds3

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

2-(4-chlorophenyl)-4-(dibromomethyl)-N,N-dimethyl-1,3-thiazole-5-carboxamide (PubChem CID 51355447) has the molecular formula C13H11Br2ClN2OS and a molecular weight of 438.57 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-4-(dibromomethyl)-N,N-dimethyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)-4-(dibromomethyl)-N,N-dimethyl-1,3-thiazole-5-carboxamide
PubChem CID51355447
Molecular FormulaC13H11Br2ClN2OS
Molecular Weight438.57 g/mol
Exact Mass435.86
IUPAC Name2-(4-chlorophenyl)-4-(dibromomethyl)-N,N-dimethyl-1,3-thiazole-5-carboxamide
SMILESCN(C)C(=O)c1sc(-c2ccc(Cl)cc2)nc1C(Br)Br
InChIInChI=1S/C13H11Br2ClN2OS/c1-18(2)13(19)10-9(11(14)15)17-12(20-10)7-3-5-8(16)6-4-7/h3-6,11H,1-2H3
InChIKeyAFVOFOCACILIQT-UHFFFAOYSA-N
XLogP4.95
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.57
LogP ≤ 54.95
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-dimethyl-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-(4-chlorophenyl)-4-(dibromomethyl)-N,N-dimethyl-1,3-thiazole-5-carboxamide (CID 51355447) is 2-(4-chlorophenyl)-4-(dibromomethyl)-N,N-dimethyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-(4-chlorophenyl)-4-(dibromomethyl)-N,N-dimethyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-(4-chlorophenyl)-4-(dibromomethyl)-N,N-dimethyl-1,3-thiazole-5-carboxamide is CN(C)C(=O)c1sc(-c2ccc(Cl)cc2)nc1C(Br)Br.
What is the InChIKey of 2-(4-chlorophenyl)-4-(dibromomethyl)-N,N-dimethyl-1,3-thiazole-5-carboxamide?
The InChIKey is AFVOFOCACILIQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Br2ClN2OS/c1-18(2)13(19)10-9(11(14)15)17-12(20-10)7-3-5-8(16)6-4-7/h3-6,11H,1-2H3.
What are the key properties of 2-(4-chlorophenyl)-4-(dibromomethyl)-N,N-dimethyl-1,3-thiazole-5-carboxamide?
2-(4-chlorophenyl)-4-(dibromomethyl)-N,N-dimethyl-1,3-thiazole-5-carboxamide has a molecular weight of 438.57 g/mol, XLogP of 4.95, 3 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-dimethyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 51355447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).