2-bromo-N-[4-(chloromethyl)-1,3-thiazol-2-yl]-5-methylbenzamide

C12H10BrClN2OS — CID 81112546

IUPAC2-bromo-N-[4-(chloromethyl)-1,3-thiazol-2-yl]-5-methylbenzamide
SMILESCc1ccc(Br)c(C(=O)Nc2nc(CCl)cs2)c1
InChIInChI=1S/C12H10BrClN2OS/c1-7-2-3-10(13)9(4-7)11(17)16-12-15-8(5-14)6-18-12/h2-4,6H,5H2,1H3,(H,15,16,17)
InChIKeyGHLSSISODGQAKQ-UHFFFAOYSA-N
MW345.65 g/mol
LogP4.21
Rot. Bonds3

About 2-bromo-N-[4-(chloromethyl)-1,3-thiazol-2-yl]-5-methylbenzamide

2-bromo-N-[4-(chloromethyl)-1,3-thiazol-2-yl]-5-methylbenzamide (PubChem CID 81112546) has the molecular formula C12H10BrClN2OS and a molecular weight of 345.65 g/mol. Its IUPAC name is 2-bromo-N-[4-(chloromethyl)-1,3-thiazol-2-yl]-5-methylbenzamide.

Molecular Properties

Compound Name2-bromo-N-[4-(chloromethyl)-1,3-thiazol-2-yl]-5-methylbenzamide
PubChem CID81112546
Molecular FormulaC12H10BrClN2OS
Molecular Weight345.65 g/mol
Exact Mass343.94
IUPAC Name2-bromo-N-[4-(chloromethyl)-1,3-thiazol-2-yl]-5-methylbenzamide
SMILESCc1ccc(Br)c(C(=O)Nc2nc(CCl)cs2)c1
InChIInChI=1S/C12H10BrClN2OS/c1-7-2-3-10(13)9(4-7)11(17)16-12-15-8(5-14)6-18-12/h2-4,6H,5H2,1H3,(H,15,16,17)
InChIKeyGHLSSISODGQAKQ-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

4-bromo-N-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-methylbenzamide
CID 43630014
N-[4-(chloromethyl)-1,3-thiazol-2-yl]-4-fluoro-2-methylbenzamide
CID 113400039
3-chloro-N-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-methylbenzamide
CID 107097418
5-chloro-N-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-methoxybenzamide
CID 43322612
2-[2-[(2-chloro-4-methylbenzoyl)amino]-1,3-thiazol-4-yl]acetic acid
CID 106860455
2-bromo-5-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]benzamide
CID 103773108
(E)-N-[4-(chloromethyl)-1,3-thiazol-2-yl]-3-(4-methylphenyl)prop-2-enamide
CID 108768245
3-chloro-N-[4-(chloromethyl)-1,3-thiazol-2-yl]-4-methylbenzamide
CID 63195472
2-[2-[(2-bromo-4-chlorobenzoyl)amino]-1,3-thiazol-4-yl]acetic acid
CID 107986384
N-[4-(chloromethyl)-1,3-thiazol-2-yl]-2,4-dimethoxybenzamide
CID 43140311
N-[4-(chloromethyl)-1,3-thiazol-2-yl]propanamide
CID 10398016
2-bromo-N-[2-(chloromethyl)phenyl]-5-methylbenzamide
CID 114298590

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[4-(chloromethyl)-1,3-thiazol-2-yl]-5-methylbenzamide?
The IUPAC name of 2-bromo-N-[4-(chloromethyl)-1,3-thiazol-2-yl]-5-methylbenzamide (CID 81112546) is 2-bromo-N-[4-(chloromethyl)-1,3-thiazol-2-yl]-5-methylbenzamide.
What is the SMILES notation for 2-bromo-N-[4-(chloromethyl)-1,3-thiazol-2-yl]-5-methylbenzamide?
The canonical SMILES for 2-bromo-N-[4-(chloromethyl)-1,3-thiazol-2-yl]-5-methylbenzamide is Cc1ccc(Br)c(C(=O)Nc2nc(CCl)cs2)c1.
What is the InChIKey of 2-bromo-N-[4-(chloromethyl)-1,3-thiazol-2-yl]-5-methylbenzamide?
The InChIKey is GHLSSISODGQAKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrClN2OS/c1-7-2-3-10(13)9(4-7)11(17)16-12-15-8(5-14)6-18-12/h2-4,6H,5H2,1H3,(H,15,16,17).
What are the key properties of 2-bromo-N-[4-(chloromethyl)-1,3-thiazol-2-yl]-5-methylbenzamide?
2-bromo-N-[4-(chloromethyl)-1,3-thiazol-2-yl]-5-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 2-bromo-N-[4-(chloromethyl)-1,3-thiazol-2-yl]-5-methylbenzamide is sourced from PubChem (CID 81112546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).