4-[[4-(5-bromofuran-2-yl)-1,3-thiazol-2-yl]methyl]aniline

C14H11BrN2OS — CID 104653544

IUPAC4-[[4-(5-bromofuran-2-yl)-1,3-thiazol-2-yl]methyl]aniline
SMILESNc1ccc(Cc2nc(-c3ccc(Br)o3)cs2)cc1
InChIInChI=1S/C14H11BrN2OS/c15-13-6-5-12(18-13)11-8-19-14(17-11)7-9-1-3-10(16)4-2-9/h1-6,8H,7,16H2
InChIKeyTYQGLOIUATVESX-UHFFFAOYSA-N
MW335.23 g/mol
LogP4.34
Rot. Bonds3

About 4-[[4-(5-bromofuran-2-yl)-1,3-thiazol-2-yl]methyl]aniline

4-[[4-(5-bromofuran-2-yl)-1,3-thiazol-2-yl]methyl]aniline (PubChem CID 104653544) has the molecular formula C14H11BrN2OS and a molecular weight of 335.23 g/mol. Its IUPAC name is 4-[[4-(5-bromofuran-2-yl)-1,3-thiazol-2-yl]methyl]aniline.

Molecular Properties

Compound Name4-[[4-(5-bromofuran-2-yl)-1,3-thiazol-2-yl]methyl]aniline
PubChem CID104653544
Molecular FormulaC14H11BrN2OS
Molecular Weight335.23 g/mol
Exact Mass333.98
IUPAC Name4-[[4-(5-bromofuran-2-yl)-1,3-thiazol-2-yl]methyl]aniline
SMILESNc1ccc(Cc2nc(-c3ccc(Br)o3)cs2)cc1
InChIInChI=1S/C14H11BrN2OS/c15-13-6-5-12(18-13)11-8-19-14(17-11)7-9-1-3-10(16)4-2-9/h1-6,8H,7,16H2
InChIKeyTYQGLOIUATVESX-UHFFFAOYSA-N
XLogP4.34
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.23
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[2-(pyridin-4-ylmethyl)-1,3-thiazol-4-yl]aniline
CID 62550906
4-[2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-4-yl]aniline
CID 163208092
N-[[4-(5-bromofuran-2-yl)-1,3-thiazol-2-yl]methyl]cyclopropanamine
CID 104653522
2-[(4-bromophenyl)methyl]-1,3-thiazol-4-amine
CID 83107524
4-(5-bromofuran-2-yl)-2-(4-bromophenyl)-1,3-thiazole
CID 113437726
4-(5-bromofuran-2-yl)-N-(2-methylpropyl)-1,3-thiazol-2-amine
CID 104653304
4-[4-(5-bromofuran-2-yl)-1,3-thiazol-2-yl]phenol
CID 136907983
4-(5-bromofuran-2-yl)-2-(2-bromophenyl)-1,3-thiazole
CID 104654186
3-[2-[(4-methylphenyl)methyl]-1,3-thiazol-4-yl]aniline
CID 62331130
4-[[4-(4-hydroxyphenyl)-1,3-thiazol-2-yl]methyl]phenol
CID 53391458
2-[2-[(4-bromophenyl)methyl]-1,3-thiazol-4-yl]ethanamine
CID 62928440
2-[2-[(4-methylphenyl)methyl]-1,3-thiazol-4-yl]aniline
CID 62331131

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(5-bromofuran-2-yl)-1,3-thiazol-2-yl]methyl]aniline?
The IUPAC name of 4-[[4-(5-bromofuran-2-yl)-1,3-thiazol-2-yl]methyl]aniline (CID 104653544) is 4-[[4-(5-bromofuran-2-yl)-1,3-thiazol-2-yl]methyl]aniline.
What is the SMILES notation for 4-[[4-(5-bromofuran-2-yl)-1,3-thiazol-2-yl]methyl]aniline?
The canonical SMILES for 4-[[4-(5-bromofuran-2-yl)-1,3-thiazol-2-yl]methyl]aniline is Nc1ccc(Cc2nc(-c3ccc(Br)o3)cs2)cc1.
What is the InChIKey of 4-[[4-(5-bromofuran-2-yl)-1,3-thiazol-2-yl]methyl]aniline?
The InChIKey is TYQGLOIUATVESX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrN2OS/c15-13-6-5-12(18-13)11-8-19-14(17-11)7-9-1-3-10(16)4-2-9/h1-6,8H,7,16H2.
What are the key properties of 4-[[4-(5-bromofuran-2-yl)-1,3-thiazol-2-yl]methyl]aniline?
4-[[4-(5-bromofuran-2-yl)-1,3-thiazol-2-yl]methyl]aniline has a molecular weight of 335.23 g/mol, XLogP of 4.34, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(5-bromofuran-2-yl)-1,3-thiazol-2-yl]methyl]aniline is sourced from PubChem (CID 104653544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).