5-[3-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]phenyl]furan-2-carbaldehyde

C22H17NO2S — CID 169334846

IUPAC5-[3-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]phenyl]furan-2-carbaldehyde
SMILESCc1ccc(-c2csc(-c3cccc(-c4ccc(C=O)o4)c3)n2)c(C)c1
InChIInChI=1S/C22H17NO2S/c1-14-6-8-19(15(2)10-14)20-13-26-22(23-20)17-5-3-4-16(11-17)21-9-7-18(12-24)25-21/h3-13H,1-2H3
InChIKeyYJWIQUZFQPWLEL-UHFFFAOYSA-N
MW359.45 g/mol
LogP6.17
Rot. Bonds4

About 5-[3-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]phenyl]furan-2-carbaldehyde

5-[3-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]phenyl]furan-2-carbaldehyde (PubChem CID 169334846) has the molecular formula C22H17NO2S and a molecular weight of 359.45 g/mol. Its IUPAC name is 5-[3-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]phenyl]furan-2-carbaldehyde.

Molecular Properties

Compound Name5-[3-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]phenyl]furan-2-carbaldehyde
PubChem CID169334846
Molecular FormulaC22H17NO2S
Molecular Weight359.45 g/mol
Exact Mass359.10
IUPAC Name5-[3-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]phenyl]furan-2-carbaldehyde
SMILESCc1ccc(-c2csc(-c3cccc(-c4ccc(C=O)o4)c3)n2)c(C)c1
InChIInChI=1S/C22H17NO2S/c1-14-6-8-19(15(2)10-14)20-13-26-22(23-20)17-5-3-4-16(11-17)21-9-7-18(12-24)25-21/h3-13H,1-2H3
InChIKeyYJWIQUZFQPWLEL-UHFFFAOYSA-N
XLogP6.17
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.45
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]phenyl]furan-2-carbaldehyde?
The IUPAC name of 5-[3-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]phenyl]furan-2-carbaldehyde (CID 169334846) is 5-[3-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]phenyl]furan-2-carbaldehyde.
What is the SMILES notation for 5-[3-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]phenyl]furan-2-carbaldehyde?
The canonical SMILES for 5-[3-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]phenyl]furan-2-carbaldehyde is Cc1ccc(-c2csc(-c3cccc(-c4ccc(C=O)o4)c3)n2)c(C)c1.
What is the InChIKey of 5-[3-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]phenyl]furan-2-carbaldehyde?
The InChIKey is YJWIQUZFQPWLEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17NO2S/c1-14-6-8-19(15(2)10-14)20-13-26-22(23-20)17-5-3-4-16(11-17)21-9-7-18(12-24)25-21/h3-13H,1-2H3.
What are the key properties of 5-[3-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]phenyl]furan-2-carbaldehyde?
5-[3-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]phenyl]furan-2-carbaldehyde has a molecular weight of 359.45 g/mol, XLogP of 6.17, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]phenyl]furan-2-carbaldehyde is sourced from PubChem (CID 169334846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).