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

C15H17NO2S — CID 83967549

IUPAC4-[3-(4,5-dimethyl-1,3-thiazol-2-yl)propoxy]benzaldehyde
SMILESCc1nc(CCCOc2ccc(C=O)cc2)sc1C
InChIInChI=1S/C15H17NO2S/c1-11-12(2)19-15(16-11)4-3-9-18-14-7-5-13(10-17)6-8-14/h5-8,10H,3-4,9H2,1-2H3
InChIKeyUMCROGJCROBNRY-UHFFFAOYSA-N
MW275.37 g/mol
LogP3.58
Rot. Bonds6

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

4-[3-(4,5-dimethyl-1,3-thiazol-2-yl)propoxy]benzaldehyde (PubChem CID 83967549) has the molecular formula C15H17NO2S and a molecular weight of 275.37 g/mol. Its IUPAC name is 4-[3-(4,5-dimethyl-1,3-thiazol-2-yl)propoxy]benzaldehyde.

Molecular Properties

Compound Name4-[3-(4,5-dimethyl-1,3-thiazol-2-yl)propoxy]benzaldehyde
PubChem CID83967549
Molecular FormulaC15H17NO2S
Molecular Weight275.37 g/mol
Exact Mass275.10
IUPAC Name4-[3-(4,5-dimethyl-1,3-thiazol-2-yl)propoxy]benzaldehyde
SMILESCc1nc(CCCOc2ccc(C=O)cc2)sc1C
InChIInChI=1S/C15H17NO2S/c1-11-12(2)19-15(16-11)4-3-9-18-14-7-5-13(10-17)6-8-14/h5-8,10H,3-4,9H2,1-2H3
InChIKeyUMCROGJCROBNRY-UHFFFAOYSA-N
XLogP3.58
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(4,5-dimethyl-1,3-thiazol-2-yl)propoxy]benzaldehyde?
The IUPAC name of 4-[3-(4,5-dimethyl-1,3-thiazol-2-yl)propoxy]benzaldehyde (CID 83967549) is 4-[3-(4,5-dimethyl-1,3-thiazol-2-yl)propoxy]benzaldehyde.
What is the SMILES notation for 4-[3-(4,5-dimethyl-1,3-thiazol-2-yl)propoxy]benzaldehyde?
The canonical SMILES for 4-[3-(4,5-dimethyl-1,3-thiazol-2-yl)propoxy]benzaldehyde is Cc1nc(CCCOc2ccc(C=O)cc2)sc1C.
What is the InChIKey of 4-[3-(4,5-dimethyl-1,3-thiazol-2-yl)propoxy]benzaldehyde?
The InChIKey is UMCROGJCROBNRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO2S/c1-11-12(2)19-15(16-11)4-3-9-18-14-7-5-13(10-17)6-8-14/h5-8,10H,3-4,9H2,1-2H3.
What are the key properties of 4-[3-(4,5-dimethyl-1,3-thiazol-2-yl)propoxy]benzaldehyde?
4-[3-(4,5-dimethyl-1,3-thiazol-2-yl)propoxy]benzaldehyde has a molecular weight of 275.37 g/mol, XLogP of 3.58, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4,5-dimethyl-1,3-thiazol-2-yl)propoxy]benzaldehyde is sourced from PubChem (CID 83967549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).