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

C13H11Br2ClN2OS — CID 51355717

IUPAC2-(4-chlorophenyl)-4-(dibromomethyl)-N-ethyl-1,3-thiazole-5-carboxamide
SMILESCCNC(=O)c1sc(-c2ccc(Cl)cc2)nc1C(Br)Br
InChIInChI=1S/C13H11Br2ClN2OS/c1-2-17-12(19)10-9(11(14)15)18-13(20-10)7-3-5-8(16)6-4-7/h3-6,11H,2H2,1H3,(H,17,19)
InChIKeyGJDARRFWJFMBJC-UHFFFAOYSA-N
MW438.57 g/mol
LogP5.00
Rot. Bonds4

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

2-(4-chlorophenyl)-4-(dibromomethyl)-N-ethyl-1,3-thiazole-5-carboxamide (PubChem CID 51355717) has the molecular formula C13H11Br2ClN2OS and a molecular weight of 438.57 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-4-(dibromomethyl)-N-ethyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)-4-(dibromomethyl)-N-ethyl-1,3-thiazole-5-carboxamide
PubChem CID51355717
Molecular FormulaC13H11Br2ClN2OS
Molecular Weight438.57 g/mol
Exact Mass435.86
IUPAC Name2-(4-chlorophenyl)-4-(dibromomethyl)-N-ethyl-1,3-thiazole-5-carboxamide
SMILESCCNC(=O)c1sc(-c2ccc(Cl)cc2)nc1C(Br)Br
InChIInChI=1S/C13H11Br2ClN2OS/c1-2-17-12(19)10-9(11(14)15)18-13(20-10)7-3-5-8(16)6-4-7/h3-6,11H,2H2,1H3,(H,17,19)
InChIKeyGJDARRFWJFMBJC-UHFFFAOYSA-N
XLogP5.00
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.57
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-(2-(4-Chlorophenyl)-4-methyl-1,3-thiazol-5-yl)ethan-1-one
CID 2728459
2-(4-Chlorophenyl)-4-methyl-1,3-thiazole-5-carbohydrazide
CID 2743521
N'5-isobutyryl-2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carbohydrazide
CID 2743523
N,4-dimethyl-2-phenyl-1,3-thiazole-5-carboxamide
CID 1483672
2-Bromo-1-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-1-ethanone
CID 2794647
N-(2-(2-(4-chlorophenyl)-1,3-thiazol-4-yl)ethyl)butanamide
CID 7518316
2-(4-chlorophenyl)-N,4-dimethyl-1,3-thiazole-5-carboxamide
CID 1483667
N-allyl-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide
CID 3795905
N-benzyl-2,4-dimethyl-1,3-thiazole-5-carboxamide
CID 695120
N-cyclopentyl-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide
CID 9123866
2-(4-chlorophenyl)-4-(dibromomethyl)-N-methoxy-1,3-thiazole-5-carboxamide
CID 51355445
2-(4-Chlorophenyl)-4-(dibromomethyl)-1,3-thiazole-5-carboxamide
CID 51355446

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-4-(dibromomethyl)-N-ethyl-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-(4-chlorophenyl)-4-(dibromomethyl)-N-ethyl-1,3-thiazole-5-carboxamide (CID 51355717) is 2-(4-chlorophenyl)-4-(dibromomethyl)-N-ethyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-(4-chlorophenyl)-4-(dibromomethyl)-N-ethyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-(4-chlorophenyl)-4-(dibromomethyl)-N-ethyl-1,3-thiazole-5-carboxamide is CCNC(=O)c1sc(-c2ccc(Cl)cc2)nc1C(Br)Br.
What is the InChIKey of 2-(4-chlorophenyl)-4-(dibromomethyl)-N-ethyl-1,3-thiazole-5-carboxamide?
The InChIKey is GJDARRFWJFMBJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Br2ClN2OS/c1-2-17-12(19)10-9(11(14)15)18-13(20-10)7-3-5-8(16)6-4-7/h3-6,11H,2H2,1H3,(H,17,19).
What are the key properties of 2-(4-chlorophenyl)-4-(dibromomethyl)-N-ethyl-1,3-thiazole-5-carboxamide?
2-(4-chlorophenyl)-4-(dibromomethyl)-N-ethyl-1,3-thiazole-5-carboxamide has a molecular weight of 438.57 g/mol, XLogP of 5.00, 4 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-ethyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 51355717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).