2-[5-(3-fluoro-5-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]-5,6,7,8-tetrahydroquinoline-5-carbaldehyde

C24H18FN3OS — CID 174510058

About 2-[5-(3-fluoro-5-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]-5,6,7,8-tetrahydroquinoline-5-carbaldehyde

2-[5-(3-fluoro-5-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]-5,6,7,8-tetrahydroquinoline-5-carbaldehyde (PubChem CID 174510058) has the molecular formula C24H18FN3OS and a molecular weight of 415.49 g/mol. Its IUPAC name is 2-[5-(3-fluoro-5-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]-5,6,7,8-tetrahydroquinoline-5-carbaldehyde.

Molecular Properties

• Compound Name: 2-[5-(3-fluoro-5-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]-5,6,7,8-tetrahydroquinoline-5-carbaldehyde
• PubChem CID: 174510058
• Molecular Formula: C24H18FN3OS
• Molecular Weight: 415.49 g/mol
• Exact Mass: 415.12
• IUPAC Name: 2-[5-(3-fluoro-5-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]-5,6,7,8-tetrahydroquinoline-5-carbaldehyde
• SMILES: O=CC1CCCc2nc(-c3ncc(-c4cc(F)cc(-c5ccncc5)c4)s3)ccc21
• InChI: InChI=1S/C24H18FN3OS/c25-19-11-17(15-6-8-26-9-7-15)10-18(12-19)23-13-27-24(30-23)22-5-4-20-16(14-29)2-1-3-21(20)28-22/h4-14,16H,1-3H2
• InChIKey: XJCONMSKBKJNAV-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 55.74 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	415.49
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-(3-fluoro-5-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]-5,6,7,8-tetrahydroquinoline-5-carbaldehyde?

The IUPAC name of 2-[5-(3-fluoro-5-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]-5,6,7,8-tetrahydroquinoline-5-carbaldehyde (CID 174510058) is 2-[5-(3-fluoro-5-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]-5,6,7,8-tetrahydroquinoline-5-carbaldehyde.

What is the SMILES notation for 2-[5-(3-fluoro-5-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]-5,6,7,8-tetrahydroquinoline-5-carbaldehyde?

The canonical SMILES for 2-[5-(3-fluoro-5-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]-5,6,7,8-tetrahydroquinoline-5-carbaldehyde is O=CC1CCCc2nc(-c3ncc(-c4cc(F)cc(-c5ccncc5)c4)s3)ccc21.

What is the InChIKey of 2-[5-(3-fluoro-5-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]-5,6,7,8-tetrahydroquinoline-5-carbaldehyde?

The InChIKey is XJCONMSKBKJNAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18FN3OS/c25-19-11-17(15-6-8-26-9-7-15)10-18(12-19)23-13-27-24(30-23)22-5-4-20-16(14-29)2-1-3-21(20)28-22/h4-14,16H,1-3H2.

What are the key properties of 2-[5-(3-fluoro-5-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]-5,6,7,8-tetrahydroquinoline-5-carbaldehyde?

2-[5-(3-fluoro-5-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]-5,6,7,8-tetrahydroquinoline-5-carbaldehyde has a molecular weight of 415.49 g/mol, XLogP of 5.69, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(3-fluoro-5-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]-5,6,7,8-tetrahydroquinoline-5-carbaldehyde is sourced from PubChem (CID 174510058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).