2-bromo-N-[4-(chloromethyl)-1,3-thiazol-2-yl]butanamide

C8H10BrClN2OS — CID 108745941

IUPAC2-bromo-N-[4-(chloromethyl)-1,3-thiazol-2-yl]butanamide
SMILESCCC(Br)C(=O)Nc1nc(CCl)cs1
InChIInChI=1S/C8H10BrClN2OS/c1-2-6(9)7(13)12-8-11-5(3-10)4-14-8/h4,6H,2-3H2,1H3,(H,11,12,13)
InChIKeyAXCQFXHHJQKEJV-UHFFFAOYSA-N
MW297.61 g/mol
LogP2.99
Rot. Bonds4

About 2-bromo-N-[4-(chloromethyl)-1,3-thiazol-2-yl]butanamide

2-bromo-N-[4-(chloromethyl)-1,3-thiazol-2-yl]butanamide (PubChem CID 108745941) has the molecular formula C8H10BrClN2OS and a molecular weight of 297.61 g/mol. Its IUPAC name is 2-bromo-N-[4-(chloromethyl)-1,3-thiazol-2-yl]butanamide.

Molecular Properties

Compound Name2-bromo-N-[4-(chloromethyl)-1,3-thiazol-2-yl]butanamide
PubChem CID108745941
Molecular FormulaC8H10BrClN2OS
Molecular Weight297.61 g/mol
Exact Mass295.94
IUPAC Name2-bromo-N-[4-(chloromethyl)-1,3-thiazol-2-yl]butanamide
SMILESCCC(Br)C(=O)Nc1nc(CCl)cs1
InChIInChI=1S/C8H10BrClN2OS/c1-2-6(9)7(13)12-8-11-5(3-10)4-14-8/h4,6H,2-3H2,1H3,(H,11,12,13)
InChIKeyAXCQFXHHJQKEJV-UHFFFAOYSA-N
XLogP2.99
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.61
LogP ≤ 52.99
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

N-[4-(chloromethyl)-1,3-thiazol-2-yl]propanamide
CID 10398016
N-[4-(chloromethyl)-1,3-thiazol-2-yl]-2,2-dimethylbutanamide
CID 62679182
2-bromo-N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]butanamide
CID 62856308
N-[4-(chloromethyl)-1,3-thiazol-2-yl]-3-methylbutanamide
CID 43140266
2,2,2-trichloro-N-[4-(chloromethyl)-1,3-thiazol-2-yl]acetamide
CID 108745925
2-[2-(2-methylbutanoylamino)-1,3-thiazol-4-yl]acetic acid
CID 16791992
N-[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-yl]-2-methylbutanamide
CID 24630482
N-[4-(chloromethyl)-1,3-thiazol-2-yl]-5-ethylfuran-2-carboxamide
CID 79094737
2-bromo-N-[4-(chloromethyl)-1,3-thiazol-2-yl]-5-methylbenzamide
CID 81112546
4-bromo-N-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-methylbenzamide
CID 43630014
(2R)-2-amino-N-(4-propyl-1,3-thiazol-2-yl)propanamide
CID 120873882
N-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-(2-methoxyethoxy)acetamide
CID 108745935

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[4-(chloromethyl)-1,3-thiazol-2-yl]butanamide?
The IUPAC name of 2-bromo-N-[4-(chloromethyl)-1,3-thiazol-2-yl]butanamide (CID 108745941) is 2-bromo-N-[4-(chloromethyl)-1,3-thiazol-2-yl]butanamide.
What is the SMILES notation for 2-bromo-N-[4-(chloromethyl)-1,3-thiazol-2-yl]butanamide?
The canonical SMILES for 2-bromo-N-[4-(chloromethyl)-1,3-thiazol-2-yl]butanamide is CCC(Br)C(=O)Nc1nc(CCl)cs1.
What is the InChIKey of 2-bromo-N-[4-(chloromethyl)-1,3-thiazol-2-yl]butanamide?
The InChIKey is AXCQFXHHJQKEJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10BrClN2OS/c1-2-6(9)7(13)12-8-11-5(3-10)4-14-8/h4,6H,2-3H2,1H3,(H,11,12,13).
What are the key properties of 2-bromo-N-[4-(chloromethyl)-1,3-thiazol-2-yl]butanamide?
2-bromo-N-[4-(chloromethyl)-1,3-thiazol-2-yl]butanamide has a molecular weight of 297.61 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[4-(chloromethyl)-1,3-thiazol-2-yl]butanamide is sourced from PubChem (CID 108745941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).