(3-bromo-2,4-dimethoxyphenyl)-(2-methyl-1,3-thiazol-4-yl)methanone

C13H12BrNO3S — CID 103524389

IUPAC(3-bromo-2,4-dimethoxyphenyl)-(2-methyl-1,3-thiazol-4-yl)methanone
SMILESCOc1ccc(C(=O)c2csc(C)n2)c(OC)c1Br
InChIInChI=1S/C13H12BrNO3S/c1-7-15-9(6-19-7)12(16)8-4-5-10(17-2)11(14)13(8)18-3/h4-6H,1-3H3
InChIKeyRFBUNCJARPMTJC-UHFFFAOYSA-N
MW342.21 g/mol
LogP3.46
Rot. Bonds4

About (3-bromo-2,4-dimethoxyphenyl)-(2-methyl-1,3-thiazol-4-yl)methanone

(3-bromo-2,4-dimethoxyphenyl)-(2-methyl-1,3-thiazol-4-yl)methanone (PubChem CID 103524389) has the molecular formula C13H12BrNO3S and a molecular weight of 342.21 g/mol. Its IUPAC name is (3-bromo-2,4-dimethoxyphenyl)-(2-methyl-1,3-thiazol-4-yl)methanone.

Molecular Properties

Compound Name(3-bromo-2,4-dimethoxyphenyl)-(2-methyl-1,3-thiazol-4-yl)methanone
PubChem CID103524389
Molecular FormulaC13H12BrNO3S
Molecular Weight342.21 g/mol
Exact Mass340.97
IUPAC Name(3-bromo-2,4-dimethoxyphenyl)-(2-methyl-1,3-thiazol-4-yl)methanone
SMILESCOc1ccc(C(=O)c2csc(C)n2)c(OC)c1Br
InChIInChI=1S/C13H12BrNO3S/c1-7-15-9(6-19-7)12(16)8-4-5-10(17-2)11(14)13(8)18-3/h4-6H,1-3H3
InChIKeyRFBUNCJARPMTJC-UHFFFAOYSA-N
XLogP3.46
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.21
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3-bromo-2,4-dimethoxyphenyl)-(2-methyl-1,3-thiazol-4-yl)methanone?
The IUPAC name of (3-bromo-2,4-dimethoxyphenyl)-(2-methyl-1,3-thiazol-4-yl)methanone (CID 103524389) is (3-bromo-2,4-dimethoxyphenyl)-(2-methyl-1,3-thiazol-4-yl)methanone.
What is the SMILES notation for (3-bromo-2,4-dimethoxyphenyl)-(2-methyl-1,3-thiazol-4-yl)methanone?
The canonical SMILES for (3-bromo-2,4-dimethoxyphenyl)-(2-methyl-1,3-thiazol-4-yl)methanone is COc1ccc(C(=O)c2csc(C)n2)c(OC)c1Br.
What is the InChIKey of (3-bromo-2,4-dimethoxyphenyl)-(2-methyl-1,3-thiazol-4-yl)methanone?
The InChIKey is RFBUNCJARPMTJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNO3S/c1-7-15-9(6-19-7)12(16)8-4-5-10(17-2)11(14)13(8)18-3/h4-6H,1-3H3.
What are the key properties of (3-bromo-2,4-dimethoxyphenyl)-(2-methyl-1,3-thiazol-4-yl)methanone?
(3-bromo-2,4-dimethoxyphenyl)-(2-methyl-1,3-thiazol-4-yl)methanone has a molecular weight of 342.21 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-2,4-dimethoxyphenyl)-(2-methyl-1,3-thiazol-4-yl)methanone is sourced from PubChem (CID 103524389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).