1-[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]propan-2-one

C13H12BrNO2S — CID 116966426

IUPAC1-[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]propan-2-one
SMILESCOc1ccc(-c2csc(CC(C)=O)n2)cc1Br
InChIInChI=1S/C13H12BrNO2S/c1-8(16)5-13-15-11(7-18-13)9-3-4-12(17-2)10(14)6-9/h3-4,6-7H,5H2,1-2H3
InChIKeyOOOPXCHZJXGZTI-UHFFFAOYSA-N
MW326.22 g/mol
LogP3.71
Rot. Bonds4

About 1-[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]propan-2-one

1-[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]propan-2-one (PubChem CID 116966426) has the molecular formula C13H12BrNO2S and a molecular weight of 326.22 g/mol. Its IUPAC name is 1-[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]propan-2-one.

Molecular Properties

Compound Name1-[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]propan-2-one
PubChem CID116966426
Molecular FormulaC13H12BrNO2S
Molecular Weight326.22 g/mol
Exact Mass324.98
IUPAC Name1-[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]propan-2-one
SMILESCOc1ccc(-c2csc(CC(C)=O)n2)cc1Br
InChIInChI=1S/C13H12BrNO2S/c1-8(16)5-13-15-11(7-18-13)9-3-4-12(17-2)10(14)6-9/h3-4,6-7H,5H2,1-2H3
InChIKeyOOOPXCHZJXGZTI-UHFFFAOYSA-N
XLogP3.71
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.22
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]methanethiol
CID 116965884
3-[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]propan-1-ol
CID 116965577
N-[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]propanamide
CID 1391807
4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-amine
CID 746809
N-[[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]acetamide
CID 5230077
1-[4-(3-methylphenyl)-1,3-thiazol-2-yl]propan-2-one
CID 116966447
2-[4-(3-bromo-4-methoxyphenyl)pyrimidin-2-yl]acetic acid
CID 116899794
4-(3-bromo-4-methoxyphenyl)-N-(2-methoxyethyl)-1,3-thiazol-2-amine
CID 8962099
(3R)-3-acetamido-N-[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]-3-thiophen-2-ylpropanamide
CID 41406312
N-[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]-2-(2-propan-2-yl-1,3-thiazol-4-yl)acetamide
CID 43077790
1-[4-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propan-2-one
CID 153182995
N-[[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-3-ethoxybenzamide
CID 5230366

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]propan-2-one?
The IUPAC name of 1-[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]propan-2-one (CID 116966426) is 1-[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]propan-2-one.
What is the SMILES notation for 1-[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]propan-2-one?
The canonical SMILES for 1-[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]propan-2-one is COc1ccc(-c2csc(CC(C)=O)n2)cc1Br.
What is the InChIKey of 1-[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]propan-2-one?
The InChIKey is OOOPXCHZJXGZTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNO2S/c1-8(16)5-13-15-11(7-18-13)9-3-4-12(17-2)10(14)6-9/h3-4,6-7H,5H2,1-2H3.
What are the key properties of 1-[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]propan-2-one?
1-[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]propan-2-one has a molecular weight of 326.22 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]propan-2-one is sourced from PubChem (CID 116966426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).