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

C12H9Br2ClN2OS — CID 51355448

IUPAC2-(4-chlorophenyl)-4-(dibromomethyl)-N-methyl-1,3-thiazole-5-carboxamide
SMILESCNC(=O)c1sc(-c2ccc(Cl)cc2)nc1C(Br)Br
InChIInChI=1S/C12H9Br2ClN2OS/c1-16-11(18)9-8(10(13)14)17-12(19-9)6-2-4-7(15)5-3-6/h2-5,10H,1H3,(H,16,18)
InChIKeyQVRLSFHLDJYRSS-UHFFFAOYSA-N
MW424.55 g/mol
LogP4.61
Rot. Bonds3

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

2-(4-chlorophenyl)-4-(dibromomethyl)-N-methyl-1,3-thiazole-5-carboxamide (PubChem CID 51355448) has the molecular formula C12H9Br2ClN2OS and a molecular weight of 424.55 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-4-(dibromomethyl)-N-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)-4-(dibromomethyl)-N-methyl-1,3-thiazole-5-carboxamide
PubChem CID51355448
Molecular FormulaC12H9Br2ClN2OS
Molecular Weight424.55 g/mol
Exact Mass421.85
IUPAC Name2-(4-chlorophenyl)-4-(dibromomethyl)-N-methyl-1,3-thiazole-5-carboxamide
SMILESCNC(=O)c1sc(-c2ccc(Cl)cc2)nc1C(Br)Br
InChIInChI=1S/C12H9Br2ClN2OS/c1-16-11(18)9-8(10(13)14)17-12(19-9)6-2-4-7(15)5-3-6/h2-5,10H,1H3,(H,16,18)
InChIKeyQVRLSFHLDJYRSS-UHFFFAOYSA-N
XLogP4.61
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.55
LogP ≤ 54.61
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)-N-methyl-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-(4-chlorophenyl)-4-(dibromomethyl)-N-methyl-1,3-thiazole-5-carboxamide (CID 51355448) is 2-(4-chlorophenyl)-4-(dibromomethyl)-N-methyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-(4-chlorophenyl)-4-(dibromomethyl)-N-methyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-(4-chlorophenyl)-4-(dibromomethyl)-N-methyl-1,3-thiazole-5-carboxamide is CNC(=O)c1sc(-c2ccc(Cl)cc2)nc1C(Br)Br.
What is the InChIKey of 2-(4-chlorophenyl)-4-(dibromomethyl)-N-methyl-1,3-thiazole-5-carboxamide?
The InChIKey is QVRLSFHLDJYRSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Br2ClN2OS/c1-16-11(18)9-8(10(13)14)17-12(19-9)6-2-4-7(15)5-3-6/h2-5,10H,1H3,(H,16,18).
What are the key properties of 2-(4-chlorophenyl)-4-(dibromomethyl)-N-methyl-1,3-thiazole-5-carboxamide?
2-(4-chlorophenyl)-4-(dibromomethyl)-N-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 424.55 g/mol, XLogP of 4.61, 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)-N-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 51355448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).