1-[2-(aminomethyl)-1,3-thiazol-4-yl]-2-(3-bromothiophen-2-yl)ethanone

C10H9BrN2OS2 — CID 116585266

IUPAC1-[2-(aminomethyl)-1,3-thiazol-4-yl]-2-(3-bromothiophen-2-yl)ethanone
SMILESNCc1nc(C(=O)Cc2sccc2Br)cs1
InChIInChI=1S/C10H9BrN2OS2/c11-6-1-2-15-9(6)3-8(14)7-5-16-10(4-12)13-7/h1-2,5H,3-4,12H2
InChIKeyMHZIECGKYWGBQR-UHFFFAOYSA-N
MW317.23 g/mol
LogP2.85
Rot. Bonds4

About 1-[2-(aminomethyl)-1,3-thiazol-4-yl]-2-(3-bromothiophen-2-yl)ethanone

1-[2-(aminomethyl)-1,3-thiazol-4-yl]-2-(3-bromothiophen-2-yl)ethanone (PubChem CID 116585266) has the molecular formula C10H9BrN2OS2 and a molecular weight of 317.23 g/mol. Its IUPAC name is 1-[2-(aminomethyl)-1,3-thiazol-4-yl]-2-(3-bromothiophen-2-yl)ethanone.

Molecular Properties

Compound Name1-[2-(aminomethyl)-1,3-thiazol-4-yl]-2-(3-bromothiophen-2-yl)ethanone
PubChem CID116585266
Molecular FormulaC10H9BrN2OS2
Molecular Weight317.23 g/mol
Exact Mass315.93
IUPAC Name1-[2-(aminomethyl)-1,3-thiazol-4-yl]-2-(3-bromothiophen-2-yl)ethanone
SMILESNCc1nc(C(=O)Cc2sccc2Br)cs1
InChIInChI=1S/C10H9BrN2OS2/c11-6-1-2-15-9(6)3-8(14)7-5-16-10(4-12)13-7/h1-2,5H,3-4,12H2
InChIKeyMHZIECGKYWGBQR-UHFFFAOYSA-N
XLogP2.85
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.23
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(aminomethyl)-1,3-thiazol-4-yl]-2-(4-bromophenyl)ethanone
CID 116585220
1-[2-(aminomethyl)-1,3-thiazol-4-yl]-2-(5-bromo-3-pyridinyl)ethanone
CID 116585346
1-[2-(2-aminoethyl)-1,3-thiazol-4-yl]-2-(2-bromophenyl)ethanone
CID 116585435
2-(3-bromothiophen-2-yl)-1-(1-methylpyrazol-3-yl)ethanone
CID 65195473
2-(3-bromothiophen-2-yl)-1-thiophen-3-ylethanone
CID 62622434
1-[2-(aminomethyl)-1,3-thiazol-4-yl]-2-(1-propan-2-ylpyrazol-3-yl)ethanone
CID 116585161
1-[2-(aminomethyl)-1,3-thiazol-4-yl]prop-2-en-1-one
CID 116585165
1-(2-aminophenyl)-2-(3-bromothiophen-2-yl)ethanone
CID 64829244
2-(3-bromothiophen-2-yl)-1-(4-iodophenyl)ethanone
CID 114969798
1-[2-(2-aminoethyl)-1,3-thiazol-4-yl]-2-thiophen-3-ylethanone
CID 116585550
1-[2-(aminomethyl)-1,3-thiazol-4-yl]-3-methylpentan-1-one
CID 116585114
2-(aminomethyl)-N-(3-bromo-2-hydroxyphenyl)-1,3-thiazole-4-carboxamide
CID 81494297

Frequently Asked Questions

What is the IUPAC name of 1-[2-(aminomethyl)-1,3-thiazol-4-yl]-2-(3-bromothiophen-2-yl)ethanone?
The IUPAC name of 1-[2-(aminomethyl)-1,3-thiazol-4-yl]-2-(3-bromothiophen-2-yl)ethanone (CID 116585266) is 1-[2-(aminomethyl)-1,3-thiazol-4-yl]-2-(3-bromothiophen-2-yl)ethanone.
What is the SMILES notation for 1-[2-(aminomethyl)-1,3-thiazol-4-yl]-2-(3-bromothiophen-2-yl)ethanone?
The canonical SMILES for 1-[2-(aminomethyl)-1,3-thiazol-4-yl]-2-(3-bromothiophen-2-yl)ethanone is NCc1nc(C(=O)Cc2sccc2Br)cs1.
What is the InChIKey of 1-[2-(aminomethyl)-1,3-thiazol-4-yl]-2-(3-bromothiophen-2-yl)ethanone?
The InChIKey is MHZIECGKYWGBQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrN2OS2/c11-6-1-2-15-9(6)3-8(14)7-5-16-10(4-12)13-7/h1-2,5H,3-4,12H2.
What are the key properties of 1-[2-(aminomethyl)-1,3-thiazol-4-yl]-2-(3-bromothiophen-2-yl)ethanone?
1-[2-(aminomethyl)-1,3-thiazol-4-yl]-2-(3-bromothiophen-2-yl)ethanone has a molecular weight of 317.23 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(aminomethyl)-1,3-thiazol-4-yl]-2-(3-bromothiophen-2-yl)ethanone is sourced from PubChem (CID 116585266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).