1-[2-(2-aminoethyl)-1,3-thiazol-4-yl]-2-(2-bromo-3-fluorophenyl)ethanone

C13H12BrFN2OS — CID 116585568

IUPAC1-[2-(2-aminoethyl)-1,3-thiazol-4-yl]-2-(2-bromo-3-fluorophenyl)ethanone
SMILESNCCc1nc(C(=O)Cc2cccc(F)c2Br)cs1
InChIInChI=1S/C13H12BrFN2OS/c14-13-8(2-1-3-9(13)15)6-11(18)10-7-19-12(17-10)4-5-16/h1-3,7H,4-6,16H2
InChIKeyQXTFUKYMIGQUAU-UHFFFAOYSA-N
MW343.22 g/mol
LogP2.97
Rot. Bonds5

About 1-[2-(2-aminoethyl)-1,3-thiazol-4-yl]-2-(2-bromo-3-fluorophenyl)ethanone

1-[2-(2-aminoethyl)-1,3-thiazol-4-yl]-2-(2-bromo-3-fluorophenyl)ethanone (PubChem CID 116585568) has the molecular formula C13H12BrFN2OS and a molecular weight of 343.22 g/mol. Its IUPAC name is 1-[2-(2-aminoethyl)-1,3-thiazol-4-yl]-2-(2-bromo-3-fluorophenyl)ethanone.

Molecular Properties

Compound Name1-[2-(2-aminoethyl)-1,3-thiazol-4-yl]-2-(2-bromo-3-fluorophenyl)ethanone
PubChem CID116585568
Molecular FormulaC13H12BrFN2OS
Molecular Weight343.22 g/mol
Exact Mass341.98
IUPAC Name1-[2-(2-aminoethyl)-1,3-thiazol-4-yl]-2-(2-bromo-3-fluorophenyl)ethanone
SMILESNCCc1nc(C(=O)Cc2cccc(F)c2Br)cs1
InChIInChI=1S/C13H12BrFN2OS/c14-13-8(2-1-3-9(13)15)6-11(18)10-7-19-12(17-10)4-5-16/h1-3,7H,4-6,16H2
InChIKeyQXTFUKYMIGQUAU-UHFFFAOYSA-N
XLogP2.97
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.22
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(2-aminoethyl)-1,3-thiazol-4-yl]-2-(2-bromophenyl)ethanone
CID 116585435
1-[2-(2-aminoethyl)-1,3-thiazol-4-yl]-2-(2,6-dimethylphenyl)ethanone
CID 116585460
2-(2-aminoethyl)-N-[2-(2-fluorophenyl)ethyl]-1,3-thiazole-4-carboxamide;hydrochloride
CID 120618131
1-[2-(2-aminoethyl)-1,3-thiazol-4-yl]-2-thiophen-3-ylethanone
CID 116585550
2-(2-aminoethyl)-N-[(2-fluorophenyl)methyl]-N-methyl-1,3-thiazole-4-carboxamide
CID 66388082
[2-(2-aminoethyl)-1,3-thiazol-4-yl]-[4-(2,6-difluorobenzoyl)piperazin-1-yl]methanone
CID 120626679
1-[2-(2-aminoethyl)-1,3-thiazol-4-yl]-2-(3,5-dimethylphenyl)ethanone
CID 116585354
2-(2-aminoethyl)-N-[(2,6-difluorophenyl)methyl]-N-ethyl-1,3-thiazole-4-carboxamide
CID 120630074
1-[2-(2-aminoethyl)-1,3-thiazol-4-yl]pent-4-yn-1-one
CID 116585557
2-(2-aminoethyl)-N-[1-(2-fluorophenyl)propan-2-yl]-1,3-thiazole-4-carboxamide;hydrochloride
CID 120622303
2-(2-aminoethyl)-N-[2-(2,3-dichlorophenyl)ethyl]-1,3-thiazole-4-carboxamide;hydrochloride
CID 120623940
2-(2-aminoethyl)-N-(4-bromo-2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
CID 66389198

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-aminoethyl)-1,3-thiazol-4-yl]-2-(2-bromo-3-fluorophenyl)ethanone?
The IUPAC name of 1-[2-(2-aminoethyl)-1,3-thiazol-4-yl]-2-(2-bromo-3-fluorophenyl)ethanone (CID 116585568) is 1-[2-(2-aminoethyl)-1,3-thiazol-4-yl]-2-(2-bromo-3-fluorophenyl)ethanone.
What is the SMILES notation for 1-[2-(2-aminoethyl)-1,3-thiazol-4-yl]-2-(2-bromo-3-fluorophenyl)ethanone?
The canonical SMILES for 1-[2-(2-aminoethyl)-1,3-thiazol-4-yl]-2-(2-bromo-3-fluorophenyl)ethanone is NCCc1nc(C(=O)Cc2cccc(F)c2Br)cs1.
What is the InChIKey of 1-[2-(2-aminoethyl)-1,3-thiazol-4-yl]-2-(2-bromo-3-fluorophenyl)ethanone?
The InChIKey is QXTFUKYMIGQUAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrFN2OS/c14-13-8(2-1-3-9(13)15)6-11(18)10-7-19-12(17-10)4-5-16/h1-3,7H,4-6,16H2.
What are the key properties of 1-[2-(2-aminoethyl)-1,3-thiazol-4-yl]-2-(2-bromo-3-fluorophenyl)ethanone?
1-[2-(2-aminoethyl)-1,3-thiazol-4-yl]-2-(2-bromo-3-fluorophenyl)ethanone has a molecular weight of 343.22 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-aminoethyl)-1,3-thiazol-4-yl]-2-(2-bromo-3-fluorophenyl)ethanone is sourced from PubChem (CID 116585568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).