1-[5-[(2-bromophenyl)methylamino]-3-methyl-1,2-thiazol-4-yl]ethanone

C13H13BrN2OS — CID 79363518

IUPAC1-[5-[(2-bromophenyl)methylamino]-3-methyl-1,2-thiazol-4-yl]ethanone
SMILESCC(=O)c1c(C)nsc1NCc1ccccc1Br
InChIInChI=1S/C13H13BrN2OS/c1-8-12(9(2)17)13(18-16-8)15-7-10-5-3-4-6-11(10)14/h3-6,15H,7H2,1-2H3
InChIKeySWGCTUPVWPUABZ-UHFFFAOYSA-N
MW325.23 g/mol
LogP4.03
Rot. Bonds4

About 1-[5-[(2-bromophenyl)methylamino]-3-methyl-1,2-thiazol-4-yl]ethanone

1-[5-[(2-bromophenyl)methylamino]-3-methyl-1,2-thiazol-4-yl]ethanone (PubChem CID 79363518) has the molecular formula C13H13BrN2OS and a molecular weight of 325.23 g/mol. Its IUPAC name is 1-[5-[(2-bromophenyl)methylamino]-3-methyl-1,2-thiazol-4-yl]ethanone.

Molecular Properties

Compound Name1-[5-[(2-bromophenyl)methylamino]-3-methyl-1,2-thiazol-4-yl]ethanone
PubChem CID79363518
Molecular FormulaC13H13BrN2OS
Molecular Weight325.23 g/mol
Exact Mass323.99
IUPAC Name1-[5-[(2-bromophenyl)methylamino]-3-methyl-1,2-thiazol-4-yl]ethanone
SMILESCC(=O)c1c(C)nsc1NCc1ccccc1Br
InChIInChI=1S/C13H13BrN2OS/c1-8-12(9(2)17)13(18-16-8)15-7-10-5-3-4-6-11(10)14/h3-6,15H,7H2,1-2H3
InChIKeySWGCTUPVWPUABZ-UHFFFAOYSA-N
XLogP4.03
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.23
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-methyl-5-[(2-methylphenyl)methylamino]-1,2-thiazol-4-yl]ethanone
CID 79363573
1-[5-[(2,5-difluorophenyl)methylamino]-3-methyl-1,2-thiazol-4-yl]ethanone
CID 79364544
1-[3-methyl-5-[(3-methylphenyl)methylamino]-1,2-thiazol-4-yl]ethanone
CID 79363944
1-[5-[(3-fluorophenyl)methylamino]-3-methyl-1,2-thiazol-4-yl]ethanone
CID 79376448
1-[5-[(3-methoxyphenyl)methylamino]-3-methyl-1,2-thiazol-4-yl]ethanone
CID 79363807
N-[(2-bromophenyl)methyl]acetamide
CID 2824953
1-[5-(butylamino)-3-methyl-1,2-thiazol-4-yl]ethanone
CID 79375727
N-[(2-bromophenyl)methyl]-3-methyl-1,2,4-thiadiazol-5-amine
CID 65268042
N-[(2-bromophenyl)methyl]-2-oxopropanamide
CID 110478310
N-[(2-bromophenyl)methyl]-4-methylthiophen-3-amine
CID 115751803
3-[(4-acetyl-3-methyl-1,2-thiazol-5-yl)amino]-N-methylpropanamide
CID 79363435
1-[5-[2-(dimethylamino)anilino]-3-methyl-1,2-thiazol-4-yl]ethanone
CID 106760958

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(2-bromophenyl)methylamino]-3-methyl-1,2-thiazol-4-yl]ethanone?
The IUPAC name of 1-[5-[(2-bromophenyl)methylamino]-3-methyl-1,2-thiazol-4-yl]ethanone (CID 79363518) is 1-[5-[(2-bromophenyl)methylamino]-3-methyl-1,2-thiazol-4-yl]ethanone.
What is the SMILES notation for 1-[5-[(2-bromophenyl)methylamino]-3-methyl-1,2-thiazol-4-yl]ethanone?
The canonical SMILES for 1-[5-[(2-bromophenyl)methylamino]-3-methyl-1,2-thiazol-4-yl]ethanone is CC(=O)c1c(C)nsc1NCc1ccccc1Br.
What is the InChIKey of 1-[5-[(2-bromophenyl)methylamino]-3-methyl-1,2-thiazol-4-yl]ethanone?
The InChIKey is SWGCTUPVWPUABZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2OS/c1-8-12(9(2)17)13(18-16-8)15-7-10-5-3-4-6-11(10)14/h3-6,15H,7H2,1-2H3.
What are the key properties of 1-[5-[(2-bromophenyl)methylamino]-3-methyl-1,2-thiazol-4-yl]ethanone?
1-[5-[(2-bromophenyl)methylamino]-3-methyl-1,2-thiazol-4-yl]ethanone has a molecular weight of 325.23 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(2-bromophenyl)methylamino]-3-methyl-1,2-thiazol-4-yl]ethanone is sourced from PubChem (CID 79363518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).