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

C12H10BrClN2OS — CID 43630014

IUPAC4-bromo-N-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-methylbenzamide
SMILESCc1cc(Br)ccc1C(=O)Nc1nc(CCl)cs1
InChIInChI=1S/C12H10BrClN2OS/c1-7-4-8(13)2-3-10(7)11(17)16-12-15-9(5-14)6-18-12/h2-4,6H,5H2,1H3,(H,15,16,17)
InChIKeyFEIVJMHVGPJOAY-UHFFFAOYSA-N
MW345.65 g/mol
LogP4.21
Rot. Bonds3

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

4-bromo-N-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-methylbenzamide (PubChem CID 43630014) has the molecular formula C12H10BrClN2OS and a molecular weight of 345.65 g/mol. Its IUPAC name is 4-bromo-N-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-methylbenzamide.

Molecular Properties

Compound Name4-bromo-N-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-methylbenzamide
PubChem CID43630014
Molecular FormulaC12H10BrClN2OS
Molecular Weight345.65 g/mol
Exact Mass343.94
IUPAC Name4-bromo-N-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-methylbenzamide
SMILESCc1cc(Br)ccc1C(=O)Nc1nc(CCl)cs1
InChIInChI=1S/C12H10BrClN2OS/c1-7-4-8(13)2-3-10(7)11(17)16-12-15-9(5-14)6-18-12/h2-4,6H,5H2,1H3,(H,15,16,17)
InChIKeyFEIVJMHVGPJOAY-UHFFFAOYSA-N
XLogP4.21
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.65
LogP ≤ 54.21
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]-4-fluoro-2-methylbenzamide
CID 113400039
2-bromo-N-[4-(chloromethyl)-1,3-thiazol-2-yl]-5-methylbenzamide
CID 81112546
3-chloro-N-[4-(chloromethyl)-1,3-thiazol-2-yl]-4-methylbenzamide
CID 63195472
N-[4-(chloromethyl)-1,3-thiazol-2-yl]-3-fluoro-4-methylbenzamide
CID 43322575
3-chloro-N-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-methylbenzamide
CID 107097418
N-[4-(chloromethyl)-1,3-thiazol-2-yl]-2,4-dimethoxybenzamide
CID 43140311
N-[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-yl]-4-bromo-2-fluorobenzamide
CID 18139574
methyl 2-[2-[(5-bromo-2-hydroxybenzoyl)amino]-1,3-thiazol-4-yl]acetate
CID 78798579
5-chloro-N-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-methoxybenzamide
CID 43322612
N-[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-yl]-5-bromo-2-hydroxybenzamide
CID 26045800
2-[2-[(2-chloro-4-methylbenzoyl)amino]-1,3-thiazol-4-yl]acetic acid
CID 106860455
2-[2-[(2-bromo-4-chlorobenzoyl)amino]-1,3-thiazol-4-yl]acetic acid
CID 107986384

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-methylbenzamide?
The IUPAC name of 4-bromo-N-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-methylbenzamide (CID 43630014) is 4-bromo-N-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-methylbenzamide.
What is the SMILES notation for 4-bromo-N-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-methylbenzamide?
The canonical SMILES for 4-bromo-N-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-methylbenzamide is Cc1cc(Br)ccc1C(=O)Nc1nc(CCl)cs1.
What is the InChIKey of 4-bromo-N-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-methylbenzamide?
The InChIKey is FEIVJMHVGPJOAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrClN2OS/c1-7-4-8(13)2-3-10(7)11(17)16-12-15-9(5-14)6-18-12/h2-4,6H,5H2,1H3,(H,15,16,17).
What are the key properties of 4-bromo-N-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-methylbenzamide?
4-bromo-N-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-methylbenzamide has a molecular weight of 345.65 g/mol, XLogP of 4.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-methylbenzamide is sourced from PubChem (CID 43630014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).