2-bromo-5-[(4,5-dimethyl-1,3-thiazol-2-yl)methoxy]benzaldehyde

C13H12BrNO2S — CID 81494161

IUPAC2-bromo-5-[(4,5-dimethyl-1,3-thiazol-2-yl)methoxy]benzaldehyde
SMILESCc1nc(COc2ccc(Br)c(C=O)c2)sc1C
InChIInChI=1S/C13H12BrNO2S/c1-8-9(2)18-13(15-8)7-17-11-3-4-12(14)10(5-11)6-16/h3-6H,7H2,1-2H3
InChIKeyZXJADBLBEGNMQK-UHFFFAOYSA-N
MW326.22 g/mol
LogP3.91
Rot. Bonds4

About 2-bromo-5-[(4,5-dimethyl-1,3-thiazol-2-yl)methoxy]benzaldehyde

2-bromo-5-[(4,5-dimethyl-1,3-thiazol-2-yl)methoxy]benzaldehyde (PubChem CID 81494161) has the molecular formula C13H12BrNO2S and a molecular weight of 326.22 g/mol. Its IUPAC name is 2-bromo-5-[(4,5-dimethyl-1,3-thiazol-2-yl)methoxy]benzaldehyde.

Molecular Properties

Compound Name2-bromo-5-[(4,5-dimethyl-1,3-thiazol-2-yl)methoxy]benzaldehyde
PubChem CID81494161
Molecular FormulaC13H12BrNO2S
Molecular Weight326.22 g/mol
Exact Mass324.98
IUPAC Name2-bromo-5-[(4,5-dimethyl-1,3-thiazol-2-yl)methoxy]benzaldehyde
SMILESCc1nc(COc2ccc(Br)c(C=O)c2)sc1C
InChIInChI=1S/C13H12BrNO2S/c1-8-9(2)18-13(15-8)7-17-11-3-4-12(14)10(5-11)6-16/h3-6H,7H2,1-2H3
InChIKeyZXJADBLBEGNMQK-UHFFFAOYSA-N
XLogP3.91
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 ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-bromo-5-[(4-methoxyphenyl)methoxy]benzaldehyde
CID 58990542
2-bromo-5-(1,3-thiazol-5-ylmethoxy)benzaldehyde
CID 112640713
2-bromo-5-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzaldehyde
CID 81497170
2-bromo-5-[(3,4-difluorophenyl)methoxy]benzaldehyde
CID 82918902
2-bromo-5-[(3,5-difluorophenyl)methoxy]benzaldehyde
CID 105403669
(1R)-1-[4-[(4,5-dimethyl-1,3-thiazol-2-yl)methoxy]-2-fluorophenyl]ethanol
CID 107719981
1-[4-bromo-2-[(4,5-dimethyl-1,3-thiazol-2-yl)methoxy]phenyl]ethanone
CID 113265047
[3,5-dibromo-4-[(4,5-dimethyl-1,3-thiazol-2-yl)methoxy]phenyl]methanamine
CID 107741218
(4,5-dimethyl-1,3-thiazol-2-yl)methyl formate
CID 174806498
4,5-dimethyl-2-[(1-methylpyrazol-4-yl)oxymethyl]-1,3-thiazole
CID 115753041
4-[3-(4,5-dimethyl-1,3-thiazol-2-yl)propoxy]benzaldehyde
CID 83967549
2-[(5-bromo-2-fluorophenoxy)methyl]-4,5-dimethyl-1,3-thiazole
CID 113353826

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[(4,5-dimethyl-1,3-thiazol-2-yl)methoxy]benzaldehyde?
The IUPAC name of 2-bromo-5-[(4,5-dimethyl-1,3-thiazol-2-yl)methoxy]benzaldehyde (CID 81494161) is 2-bromo-5-[(4,5-dimethyl-1,3-thiazol-2-yl)methoxy]benzaldehyde.
What is the SMILES notation for 2-bromo-5-[(4,5-dimethyl-1,3-thiazol-2-yl)methoxy]benzaldehyde?
The canonical SMILES for 2-bromo-5-[(4,5-dimethyl-1,3-thiazol-2-yl)methoxy]benzaldehyde is Cc1nc(COc2ccc(Br)c(C=O)c2)sc1C.
What is the InChIKey of 2-bromo-5-[(4,5-dimethyl-1,3-thiazol-2-yl)methoxy]benzaldehyde?
The InChIKey is ZXJADBLBEGNMQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNO2S/c1-8-9(2)18-13(15-8)7-17-11-3-4-12(14)10(5-11)6-16/h3-6H,7H2,1-2H3.
What are the key properties of 2-bromo-5-[(4,5-dimethyl-1,3-thiazol-2-yl)methoxy]benzaldehyde?
2-bromo-5-[(4,5-dimethyl-1,3-thiazol-2-yl)methoxy]benzaldehyde has a molecular weight of 326.22 g/mol, XLogP of 3.91, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-[(4,5-dimethyl-1,3-thiazol-2-yl)methoxy]benzaldehyde is sourced from PubChem (CID 81494161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).