1-[5-bromo-2-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]ethanone

C12H10BrClN2OS — CID 168582868

IUPAC1-[5-bromo-2-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]ethanone
SMILESCC(=O)c1cc(Br)ccc1NCc1cnc(Cl)s1
InChIInChI=1S/C12H10BrClN2OS/c1-7(17)10-4-8(13)2-3-11(10)15-5-9-6-16-12(14)18-9/h2-4,6,15H,5H2,1H3
InChIKeyGGEVOTORQCXBJR-UHFFFAOYSA-N
MW345.65 g/mol
LogP4.37
Rot. Bonds4

About 1-[5-bromo-2-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]ethanone

1-[5-bromo-2-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]ethanone (PubChem CID 168582868) has the molecular formula C12H10BrClN2OS and a molecular weight of 345.65 g/mol. Its IUPAC name is 1-[5-bromo-2-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]ethanone.

Molecular Properties

Compound Name1-[5-bromo-2-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]ethanone
PubChem CID168582868
Molecular FormulaC12H10BrClN2OS
Molecular Weight345.65 g/mol
Exact Mass343.94
IUPAC Name1-[5-bromo-2-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]ethanone
SMILESCC(=O)c1cc(Br)ccc1NCc1cnc(Cl)s1
InChIInChI=1S/C12H10BrClN2OS/c1-7(17)10-4-8(13)2-3-11(10)15-5-9-6-16-12(14)18-9/h2-4,6,15H,5H2,1H3
InChIKeyGGEVOTORQCXBJR-UHFFFAOYSA-N
XLogP4.37
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.65
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-hydroxyphenyl]ethanone
CID 168580226
2-bromo-3-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzoic acid
CID 168579944
5-bromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-(trifluoromethyl)aniline
CID 168581795
[5-chloro-2-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]-phenylmethanone
CID 168580354
1-[2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-3-fluorophenyl]ethanone
CID 168580633
5-[(4-bromo-2-chloroanilino)methyl]-N,N-diethyl-1,3-thiazol-2-amine
CID 43774908
methyl 5-bromo-2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4-methylbenzoate
CID 168580978
[2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-5-fluorophenyl]-phenylmethanone
CID 168580202
4-bromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-iodo-3-methylaniline
CID 168582754
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-ethyl-4-iodoaniline
CID 168584467
1-[2-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]-2,2,2-trifluoroethanone
CID 168580944
4-[(2-chloro-1,3-thiazol-5-yl)methylamino]-5-iodo-2-methoxybenzoic acid
CID 168583321

Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-2-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]ethanone?
The IUPAC name of 1-[5-bromo-2-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]ethanone (CID 168582868) is 1-[5-bromo-2-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]ethanone.
What is the SMILES notation for 1-[5-bromo-2-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]ethanone?
The canonical SMILES for 1-[5-bromo-2-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]ethanone is CC(=O)c1cc(Br)ccc1NCc1cnc(Cl)s1.
What is the InChIKey of 1-[5-bromo-2-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]ethanone?
The InChIKey is GGEVOTORQCXBJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrClN2OS/c1-7(17)10-4-8(13)2-3-11(10)15-5-9-6-16-12(14)18-9/h2-4,6,15H,5H2,1H3.
What are the key properties of 1-[5-bromo-2-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]ethanone?
1-[5-bromo-2-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]ethanone has a molecular weight of 345.65 g/mol, XLogP of 4.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-2-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]ethanone is sourced from PubChem (CID 168582868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).