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

C12H10ClFN2OS — CID 168580633

IUPAC1-[2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-3-fluorophenyl]ethanone
SMILESCC(=O)c1cccc(F)c1NCc1cnc(Cl)s1
InChIInChI=1S/C12H10ClFN2OS/c1-7(17)9-3-2-4-10(14)11(9)15-5-8-6-16-12(13)18-8/h2-4,6,15H,5H2,1H3
InChIKeyAUBWQDHQDJFMTK-UHFFFAOYSA-N
MW284.74 g/mol
LogP3.75
Rot. Bonds4

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

1-[2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-3-fluorophenyl]ethanone (PubChem CID 168580633) has the molecular formula C12H10ClFN2OS and a molecular weight of 284.74 g/mol. Its IUPAC name is 1-[2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-3-fluorophenyl]ethanone.

Molecular Properties

Compound Name1-[2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-3-fluorophenyl]ethanone
PubChem CID168580633
Molecular FormulaC12H10ClFN2OS
Molecular Weight284.74 g/mol
Exact Mass284.02
IUPAC Name1-[2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-3-fluorophenyl]ethanone
SMILESCC(=O)c1cccc(F)c1NCc1cnc(Cl)s1
InChIInChI=1S/C12H10ClFN2OS/c1-7(17)9-3-2-4-10(14)11(9)15-5-8-6-16-12(13)18-8/h2-4,6,15H,5H2,1H3
InChIKeyAUBWQDHQDJFMTK-UHFFFAOYSA-N
XLogP3.75
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.74
LogP ≤ 53.75
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-[(2-chloro-1,3-thiazol-5-yl)methylamino]-3-fluorobenzenesulfonamide
CID 168581306
2-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3,6-difluoroaniline
CID 168583939
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-fluoro-6-pentan-3-yloxyaniline
CID 168582652
ethyl 2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-3-methylbenzoate
CID 168582778
2-bromo-3-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzoic acid
CID 168579944
2,6-difluoro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]aniline
CID 60941776
1-[3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-hydroxy-4-phenylmethoxyphenyl]ethanone
CID 168582594
2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-3-(trifluoromethoxy)benzoic acid
CID 168580187
1-[5-bromo-2-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]ethanone
CID 168582868
1-[2-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]-2,2,2-trifluoroethanone
CID 168580944
2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-N-propylbenzamide
CID 168579862

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-3-fluorophenyl]ethanone?
The IUPAC name of 1-[2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-3-fluorophenyl]ethanone (CID 168580633) is 1-[2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-3-fluorophenyl]ethanone.
What is the SMILES notation for 1-[2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-3-fluorophenyl]ethanone?
The canonical SMILES for 1-[2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-3-fluorophenyl]ethanone is CC(=O)c1cccc(F)c1NCc1cnc(Cl)s1.
What is the InChIKey of 1-[2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-3-fluorophenyl]ethanone?
The InChIKey is AUBWQDHQDJFMTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClFN2OS/c1-7(17)9-3-2-4-10(14)11(9)15-5-8-6-16-12(13)18-8/h2-4,6,15H,5H2,1H3.
What are the key properties of 1-[2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-3-fluorophenyl]ethanone?
1-[2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-3-fluorophenyl]ethanone has a molecular weight of 284.74 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-3-fluorophenyl]ethanone is sourced from PubChem (CID 168580633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).