3,5-dibromo-4-[(2-propyl-1,3-thiazol-4-yl)methoxy]benzaldehyde

C14H13Br2NO2S — CID 107738309

IUPAC3,5-dibromo-4-[(2-propyl-1,3-thiazol-4-yl)methoxy]benzaldehyde
SMILESCCCc1nc(COc2c(Br)cc(C=O)cc2Br)cs1
InChIInChI=1S/C14H13Br2NO2S/c1-2-3-13-17-10(8-20-13)7-19-14-11(15)4-9(6-18)5-12(14)16/h4-6,8H,2-3,7H2,1H3
InChIKeyFUWOVNMDTCPXFT-UHFFFAOYSA-N
MW419.14 g/mol
LogP5.01
Rot. Bonds6

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

3,5-dibromo-4-[(2-propyl-1,3-thiazol-4-yl)methoxy]benzaldehyde (PubChem CID 107738309) has the molecular formula C14H13Br2NO2S and a molecular weight of 419.14 g/mol. Its IUPAC name is 3,5-dibromo-4-[(2-propyl-1,3-thiazol-4-yl)methoxy]benzaldehyde.

Molecular Properties

Compound Name3,5-dibromo-4-[(2-propyl-1,3-thiazol-4-yl)methoxy]benzaldehyde
PubChem CID107738309
Molecular FormulaC14H13Br2NO2S
Molecular Weight419.14 g/mol
Exact Mass416.90
IUPAC Name3,5-dibromo-4-[(2-propyl-1,3-thiazol-4-yl)methoxy]benzaldehyde
SMILESCCCc1nc(COc2c(Br)cc(C=O)cc2Br)cs1
InChIInChI=1S/C14H13Br2NO2S/c1-2-3-13-17-10(8-20-13)7-19-14-11(15)4-9(6-18)5-12(14)16/h4-6,8H,2-3,7H2,1H3
InChIKeyFUWOVNMDTCPXFT-UHFFFAOYSA-N
XLogP5.01
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.14
LogP ≤ 55.01
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

3-chloro-5-methoxy-4-[(2-propyl-1,3-thiazol-4-yl)methoxy]benzaldehyde
CID 61487588
3-bromo-4-[(2-ethyl-1,3-thiazol-4-yl)methoxy]-5-methoxybenzaldehyde
CID 61484196
3,5-dibromo-4-[(3-propyl-1,2,4-oxadiazol-5-yl)methoxy]benzaldehyde
CID 107738411
[3-bromo-5-methoxy-4-[(2-propyl-1,3-thiazol-4-yl)methoxy]phenyl]methanol
CID 61487504
3,5-dimethyl-4-[(2-propyl-1,3-thiazol-4-yl)methoxy]benzoic acid
CID 61487704
4-[(4-bromophenoxy)methyl]-2-propyl-1,3-thiazole
CID 60773438
2-[3-bromo-2-[(2-propyl-1,3-thiazol-4-yl)methoxy]phenyl]ethanamine
CID 61487551
3,5-difluoro-4-[(2-propyl-1,3-thiazol-4-yl)methoxy]benzoic acid
CID 79880833
4-[(5-bromo-2,3-difluorophenoxy)methyl]-2-propyl-1,3-thiazole
CID 107098522
3,5-dibromo-4-butoxybenzaldehyde
CID 103601560
3,5-dibromo-4-[(3-ethyl-1,2,4-oxadiazol-5-yl)methoxy]benzaldehyde
CID 107738118
1-[3,5-dichloro-2-[(2-propyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-methylmethanamine
CID 61487461

Frequently Asked Questions

What is the IUPAC name of 3,5-dibromo-4-[(2-propyl-1,3-thiazol-4-yl)methoxy]benzaldehyde?
The IUPAC name of 3,5-dibromo-4-[(2-propyl-1,3-thiazol-4-yl)methoxy]benzaldehyde (CID 107738309) is 3,5-dibromo-4-[(2-propyl-1,3-thiazol-4-yl)methoxy]benzaldehyde.
What is the SMILES notation for 3,5-dibromo-4-[(2-propyl-1,3-thiazol-4-yl)methoxy]benzaldehyde?
The canonical SMILES for 3,5-dibromo-4-[(2-propyl-1,3-thiazol-4-yl)methoxy]benzaldehyde is CCCc1nc(COc2c(Br)cc(C=O)cc2Br)cs1.
What is the InChIKey of 3,5-dibromo-4-[(2-propyl-1,3-thiazol-4-yl)methoxy]benzaldehyde?
The InChIKey is FUWOVNMDTCPXFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Br2NO2S/c1-2-3-13-17-10(8-20-13)7-19-14-11(15)4-9(6-18)5-12(14)16/h4-6,8H,2-3,7H2,1H3.
What are the key properties of 3,5-dibromo-4-[(2-propyl-1,3-thiazol-4-yl)methoxy]benzaldehyde?
3,5-dibromo-4-[(2-propyl-1,3-thiazol-4-yl)methoxy]benzaldehyde has a molecular weight of 419.14 g/mol, XLogP of 5.01, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dibromo-4-[(2-propyl-1,3-thiazol-4-yl)methoxy]benzaldehyde is sourced from PubChem (CID 107738309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).