2-[5-(3-fluoro-5-methylphenyl)-1,3-thiazol-2-yl]-7,7-dimethyl-6,8-dihydro-5H-quinoline-5-carbaldehyde

About 2-[5-(3-fluoro-5-methylphenyl)-1,3-thiazol-2-yl]-7,7-dimethyl-6,8-dihydro-5H-quinoline-5-carbaldehyde

2-[5-(3-fluoro-5-methylphenyl)-1,3-thiazol-2-yl]-7,7-dimethyl-6,8-dihydro-5H-quinoline-5-carbaldehyde (PubChem CID 174509971) has the molecular formula C22H21FN2OS and a molecular weight of 380.49 g/mol. Its IUPAC name is 2-[5-(3-fluoro-5-methylphenyl)-1,3-thiazol-2-yl]-7,7-dimethyl-6,8-dihydro-5H-quinoline-5-carbaldehyde.

Molecular Properties

Compound Name	2-[5-(3-fluoro-5-methylphenyl)-1,3-thiazol-2-yl]-7,7-dimethyl-6,8-dihydro-5H-quinoline-5-carbaldehyde
PubChem CID	174509971
Molecular Formula	C22H21FN2OS
Molecular Weight	380.49 g/mol
Exact Mass	380.14
IUPAC Name	2-[5-(3-fluoro-5-methylphenyl)-1,3-thiazol-2-yl]-7,7-dimethyl-6,8-dihydro-5H-quinoline-5-carbaldehyde
SMILES	Cc1cc(F)cc(-c2cnc(-c3ccc4c(n3)CC(C)(C)CC4C=O)s2)c1
InChI	InChI=1S/C22H21FN2OS/c1-13-6-14(8-16(23)7-13)20-11-24-21(27-20)18-5-4-17-15(12-26)9-22(2,3)10-19(17)25-18/h4-8,11-12,15H,9-10H2,1-3H3
InChIKey	OTPGWDMMDUUSOT-UHFFFAOYSA-N
XLogP	5.57
TPSA	42.85 Å²
H-Bond Donors
H-Bond Acceptors	4
Rotatable Bonds	3
Heavy Atoms	27
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	380.49
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[5-(3-fluoro-5-methylphenyl)-1,3-thiazol-2-yl]-7,7-dimethyl-6,8-dihydro-5H-quinoline-5-carbaldehyde?

The IUPAC name of 2-[5-(3-fluoro-5-methylphenyl)-1,3-thiazol-2-yl]-7,7-dimethyl-6,8-dihydro-5H-quinoline-5-carbaldehyde (CID 174509971) is 2-[5-(3-fluoro-5-methylphenyl)-1,3-thiazol-2-yl]-7,7-dimethyl-6,8-dihydro-5H-quinoline-5-carbaldehyde.

What is the SMILES notation for 2-[5-(3-fluoro-5-methylphenyl)-1,3-thiazol-2-yl]-7,7-dimethyl-6,8-dihydro-5H-quinoline-5-carbaldehyde?

The canonical SMILES for 2-[5-(3-fluoro-5-methylphenyl)-1,3-thiazol-2-yl]-7,7-dimethyl-6,8-dihydro-5H-quinoline-5-carbaldehyde is Cc1cc(F)cc(-c2cnc(-c3ccc4c(n3)CC(C)(C)CC4C=O)s2)c1.

What is the InChIKey of 2-[5-(3-fluoro-5-methylphenyl)-1,3-thiazol-2-yl]-7,7-dimethyl-6,8-dihydro-5H-quinoline-5-carbaldehyde?

The InChIKey is OTPGWDMMDUUSOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN2OS/c1-13-6-14(8-16(23)7-13)20-11-24-21(27-20)18-5-4-17-15(12-26)9-22(2,3)10-19(17)25-18/h4-8,11-12,15H,9-10H2,1-3H3.

What are the key properties of 2-[5-(3-fluoro-5-methylphenyl)-1,3-thiazol-2-yl]-7,7-dimethyl-6,8-dihydro-5H-quinoline-5-carbaldehyde?

2-[5-(3-fluoro-5-methylphenyl)-1,3-thiazol-2-yl]-7,7-dimethyl-6,8-dihydro-5H-quinoline-5-carbaldehyde has a molecular weight of 380.49 g/mol, XLogP of 5.57, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(3-fluoro-5-methylphenyl)-1,3-thiazol-2-yl]-7,7-dimethyl-6,8-dihydro-5H-quinoline-5-carbaldehyde is sourced from PubChem (CID 174509971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).