1-[2-chloro-4-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)methoxy]phenyl]-2-methylidenebutan-1-one

C25H20ClNO2S — CID 57401789

About 1-[2-chloro-4-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)methoxy]phenyl]-2-methylidenebutan-1-one

1-[2-chloro-4-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)methoxy]phenyl]-2-methylidenebutan-1-one (PubChem CID 57401789) has the molecular formula C25H20ClNO2S and a molecular weight of 433.96 g/mol. Its IUPAC name is 1-[2-chloro-4-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)methoxy]phenyl]-2-methylidenebutan-1-one.

Molecular Properties

• Compound Name: 1-[2-chloro-4-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)methoxy]phenyl]-2-methylidenebutan-1-one
• PubChem CID: 57401789
• Molecular Formula: C25H20ClNO2S
• Molecular Weight: 433.96 g/mol
• Exact Mass: 433.09
• IUPAC Name: 1-[2-chloro-4-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)methoxy]phenyl]-2-methylidenebutan-1-one
• SMILES: C=C(CC)C(=O)c1ccc(OCc2nc(-c3ccc4ccccc4c3)cs2)cc1Cl
• InChI: InChI=1S/C25H20ClNO2S/c1-3-16(2)25(28)21-11-10-20(13-22(21)26)29-14-24-27-23(15-30-24)19-9-8-17-6-4-5-7-18(17)12-19/h4-13,15H,2-3,14H2,1H3
• InChIKey: FHKXRISBOQGGIA-UHFFFAOYSA-N
• XLogP: 7.34
• TPSA: 39.19 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	433.96
LogP ≤ 5	7.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)methoxy]phenyl]-2-methylidenebutan-1-one?

The IUPAC name of 1-[2-chloro-4-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)methoxy]phenyl]-2-methylidenebutan-1-one (CID 57401789) is 1-[2-chloro-4-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)methoxy]phenyl]-2-methylidenebutan-1-one.

What is the SMILES notation for 1-[2-chloro-4-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)methoxy]phenyl]-2-methylidenebutan-1-one?

The canonical SMILES for 1-[2-chloro-4-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)methoxy]phenyl]-2-methylidenebutan-1-one is C=C(CC)C(=O)c1ccc(OCc2nc(-c3ccc4ccccc4c3)cs2)cc1Cl.

What is the InChIKey of 1-[2-chloro-4-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)methoxy]phenyl]-2-methylidenebutan-1-one?

The InChIKey is FHKXRISBOQGGIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClNO2S/c1-3-16(2)25(28)21-11-10-20(13-22(21)26)29-14-24-27-23(15-30-24)19-9-8-17-6-4-5-7-18(17)12-19/h4-13,15H,2-3,14H2,1H3.

What are the key properties of 1-[2-chloro-4-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)methoxy]phenyl]-2-methylidenebutan-1-one?

1-[2-chloro-4-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)methoxy]phenyl]-2-methylidenebutan-1-one has a molecular weight of 433.96 g/mol, XLogP of 7.34, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-chloro-4-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)methoxy]phenyl]-2-methylidenebutan-1-one is sourced from PubChem (CID 57401789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).