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

C25H19Cl2NO2S — CID 57400079

IUPAC1-[2,3-dichloro-4-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)methoxy]phenyl]-2-methylidenebutan-1-one
SMILESC=C(CC)C(=O)c1ccc(OCc2nc(-c3ccc4ccccc4c3)cs2)c(Cl)c1Cl
InChIInChI=1S/C25H19Cl2NO2S/c1-3-15(2)25(29)19-10-11-21(24(27)23(19)26)30-13-22-28-20(14-31-22)18-9-8-16-6-4-5-7-17(16)12-18/h4-12,14H,2-3,13H2,1H3
InChIKeyFQPFPZYBTAJLIG-UHFFFAOYSA-N
MW468.41 g/mol
LogP8.00
Rot. Bonds7

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

1-[2,3-dichloro-4-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)methoxy]phenyl]-2-methylidenebutan-1-one (PubChem CID 57400079) has the molecular formula C25H19Cl2NO2S and a molecular weight of 468.41 g/mol. Its IUPAC name is 1-[2,3-dichloro-4-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)methoxy]phenyl]-2-methylidenebutan-1-one.

Molecular Properties

Compound Name1-[2,3-dichloro-4-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)methoxy]phenyl]-2-methylidenebutan-1-one
PubChem CID57400079
Molecular FormulaC25H19Cl2NO2S
Molecular Weight468.41 g/mol
Exact Mass467.05
IUPAC Name1-[2,3-dichloro-4-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)methoxy]phenyl]-2-methylidenebutan-1-one
SMILESC=C(CC)C(=O)c1ccc(OCc2nc(-c3ccc4ccccc4c3)cs2)c(Cl)c1Cl
InChIInChI=1S/C25H19Cl2NO2S/c1-3-15(2)25(29)19-10-11-21(24(27)23(19)26)30-13-22-28-20(14-31-22)18-9-8-16-6-4-5-7-17(16)12-18/h4-12,14H,2-3,13H2,1H3
InChIKeyFQPFPZYBTAJLIG-UHFFFAOYSA-N
XLogP8.00
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.41
LogP ≤ 58.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2,3-dichloro-4-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)methoxy]phenyl]-2-methylidenebutan-1-one?
The IUPAC name of 1-[2,3-dichloro-4-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)methoxy]phenyl]-2-methylidenebutan-1-one (CID 57400079) is 1-[2,3-dichloro-4-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)methoxy]phenyl]-2-methylidenebutan-1-one.
What is the SMILES notation for 1-[2,3-dichloro-4-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)methoxy]phenyl]-2-methylidenebutan-1-one?
The canonical SMILES for 1-[2,3-dichloro-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)c(Cl)c1Cl.
What is the InChIKey of 1-[2,3-dichloro-4-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)methoxy]phenyl]-2-methylidenebutan-1-one?
The InChIKey is FQPFPZYBTAJLIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19Cl2NO2S/c1-3-15(2)25(29)19-10-11-21(24(27)23(19)26)30-13-22-28-20(14-31-22)18-9-8-16-6-4-5-7-17(16)12-18/h4-12,14H,2-3,13H2,1H3.
What are the key properties of 1-[2,3-dichloro-4-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)methoxy]phenyl]-2-methylidenebutan-1-one?
1-[2,3-dichloro-4-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)methoxy]phenyl]-2-methylidenebutan-1-one has a molecular weight of 468.41 g/mol, XLogP of 8.00, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,3-dichloro-4-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)methoxy]phenyl]-2-methylidenebutan-1-one is sourced from PubChem (CID 57400079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).