3-bromo-4-[(2-ethyl-1,3-thiazol-4-yl)methoxy]-5-methoxybenzaldehyde

C14H14BrNO3S — CID 61484196

IUPAC3-bromo-4-[(2-ethyl-1,3-thiazol-4-yl)methoxy]-5-methoxybenzaldehyde
SMILESCCc1nc(COc2c(Br)cc(C=O)cc2OC)cs1
InChIInChI=1S/C14H14BrNO3S/c1-3-13-16-10(8-20-13)7-19-14-11(15)4-9(6-17)5-12(14)18-2/h4-6,8H,3,7H2,1-2H3
InChIKeyOHXUEDYQIWHDFQ-UHFFFAOYSA-N
MW356.24 g/mol
LogP3.87
Rot. Bonds6

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

3-bromo-4-[(2-ethyl-1,3-thiazol-4-yl)methoxy]-5-methoxybenzaldehyde (PubChem CID 61484196) has the molecular formula C14H14BrNO3S and a molecular weight of 356.24 g/mol. Its IUPAC name is 3-bromo-4-[(2-ethyl-1,3-thiazol-4-yl)methoxy]-5-methoxybenzaldehyde.

Molecular Properties

Compound Name3-bromo-4-[(2-ethyl-1,3-thiazol-4-yl)methoxy]-5-methoxybenzaldehyde
PubChem CID61484196
Molecular FormulaC14H14BrNO3S
Molecular Weight356.24 g/mol
Exact Mass354.99
IUPAC Name3-bromo-4-[(2-ethyl-1,3-thiazol-4-yl)methoxy]-5-methoxybenzaldehyde
SMILESCCc1nc(COc2c(Br)cc(C=O)cc2OC)cs1
InChIInChI=1S/C14H14BrNO3S/c1-3-13-16-10(8-20-13)7-19-14-11(15)4-9(6-17)5-12(14)18-2/h4-6,8H,3,7H2,1-2H3
InChIKeyOHXUEDYQIWHDFQ-UHFFFAOYSA-N
XLogP3.87
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.24
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3,5-dibromo-4-[(2-propyl-1,3-thiazol-4-yl)methoxy]benzaldehyde
CID 107738309
3-chloro-5-methoxy-4-[(2-propyl-1,3-thiazol-4-yl)methoxy]benzaldehyde
CID 61487588
3,5-dimethoxy-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzaldehyde
CID 16769172
3-bromo-5-methoxy-4-(pyrimidin-2-ylmethoxy)benzaldehyde
CID 62700117
[3-bromo-5-methoxy-4-[(2-propyl-1,3-thiazol-4-yl)methoxy]phenyl]methanol
CID 61487504
3-bromo-5-methoxy-4-[(3-propyl-1,2,4-oxadiazol-5-yl)methoxy]benzaldehyde
CID 61495152
3-bromo-4-(2-hydroxybutoxy)-5-methoxybenzaldehyde
CID 60886226
3-bromo-4-(2-bromoethoxy)-5-methoxybenzaldehyde
CID 22999184
3-bromo-5-methoxy-4-[(5-methyl-3-pyridinyl)methoxy]benzaldehyde
CID 102881304
2-[5-chloro-2-[(2-ethyl-1,3-thiazol-4-yl)methoxy]-3-methoxyphenyl]ethanamine
CID 104666894
[5-bromo-2-[(2-ethyl-1,3-thiazol-4-yl)methoxy]-3-methylphenyl]methanamine
CID 112619709
3-bromo-4-(3-ethoxy-2-hydroxypropoxy)-5-methoxybenzaldehyde
CID 63931761

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(2-ethyl-1,3-thiazol-4-yl)methoxy]-5-methoxybenzaldehyde?
The IUPAC name of 3-bromo-4-[(2-ethyl-1,3-thiazol-4-yl)methoxy]-5-methoxybenzaldehyde (CID 61484196) is 3-bromo-4-[(2-ethyl-1,3-thiazol-4-yl)methoxy]-5-methoxybenzaldehyde.
What is the SMILES notation for 3-bromo-4-[(2-ethyl-1,3-thiazol-4-yl)methoxy]-5-methoxybenzaldehyde?
The canonical SMILES for 3-bromo-4-[(2-ethyl-1,3-thiazol-4-yl)methoxy]-5-methoxybenzaldehyde is CCc1nc(COc2c(Br)cc(C=O)cc2OC)cs1.
What is the InChIKey of 3-bromo-4-[(2-ethyl-1,3-thiazol-4-yl)methoxy]-5-methoxybenzaldehyde?
The InChIKey is OHXUEDYQIWHDFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrNO3S/c1-3-13-16-10(8-20-13)7-19-14-11(15)4-9(6-17)5-12(14)18-2/h4-6,8H,3,7H2,1-2H3.
What are the key properties of 3-bromo-4-[(2-ethyl-1,3-thiazol-4-yl)methoxy]-5-methoxybenzaldehyde?
3-bromo-4-[(2-ethyl-1,3-thiazol-4-yl)methoxy]-5-methoxybenzaldehyde has a molecular weight of 356.24 g/mol, XLogP of 3.87, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(2-ethyl-1,3-thiazol-4-yl)methoxy]-5-methoxybenzaldehyde is sourced from PubChem (CID 61484196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).