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

C24H18ClNO2S — CID 57403510

IUPAC1-[2-chloro-4-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)methoxy]phenyl]-2-methylprop-2-en-1-one
SMILESC=C(C)C(=O)c1ccc(OCc2nc(-c3ccc4ccccc4c3)cs2)cc1Cl
InChIInChI=1S/C24H18ClNO2S/c1-15(2)24(27)20-10-9-19(12-21(20)25)28-13-23-26-22(14-29-23)18-8-7-16-5-3-4-6-17(16)11-18/h3-12,14H,1,13H2,2H3
InChIKeyCWRAYPOUQLAVRK-UHFFFAOYSA-N
MW419.93 g/mol
LogP6.95
Rot. Bonds6

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

1-[2-chloro-4-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)methoxy]phenyl]-2-methylprop-2-en-1-one (PubChem CID 57403510) has the molecular formula C24H18ClNO2S and a molecular weight of 419.93 g/mol. Its IUPAC name is 1-[2-chloro-4-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)methoxy]phenyl]-2-methylprop-2-en-1-one.

Molecular Properties

Compound Name1-[2-chloro-4-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)methoxy]phenyl]-2-methylprop-2-en-1-one
PubChem CID57403510
Molecular FormulaC24H18ClNO2S
Molecular Weight419.93 g/mol
Exact Mass419.07
IUPAC Name1-[2-chloro-4-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)methoxy]phenyl]-2-methylprop-2-en-1-one
SMILESC=C(C)C(=O)c1ccc(OCc2nc(-c3ccc4ccccc4c3)cs2)cc1Cl
InChIInChI=1S/C24H18ClNO2S/c1-15(2)24(27)20-10-9-19(12-21(20)25)28-13-23-26-22(14-29-23)18-8-7-16-5-3-4-6-17(16)11-18/h3-12,14H,1,13H2,2H3
InChIKeyCWRAYPOUQLAVRK-UHFFFAOYSA-N
XLogP6.95
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.93
LogP ≤ 56.95
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-chloro-4-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)methoxy]phenyl]-2-methylprop-2-en-1-one?
The IUPAC name of 1-[2-chloro-4-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)methoxy]phenyl]-2-methylprop-2-en-1-one (CID 57403510) is 1-[2-chloro-4-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)methoxy]phenyl]-2-methylprop-2-en-1-one.
What is the SMILES notation for 1-[2-chloro-4-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)methoxy]phenyl]-2-methylprop-2-en-1-one?
The canonical SMILES for 1-[2-chloro-4-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)methoxy]phenyl]-2-methylprop-2-en-1-one is C=C(C)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-methylprop-2-en-1-one?
The InChIKey is CWRAYPOUQLAVRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClNO2S/c1-15(2)24(27)20-10-9-19(12-21(20)25)28-13-23-26-22(14-29-23)18-8-7-16-5-3-4-6-17(16)11-18/h3-12,14H,1,13H2,2H3.
What are the key properties of 1-[2-chloro-4-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)methoxy]phenyl]-2-methylprop-2-en-1-one?
1-[2-chloro-4-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)methoxy]phenyl]-2-methylprop-2-en-1-one has a molecular weight of 419.93 g/mol, XLogP of 6.95, 6 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-methylprop-2-en-1-one is sourced from PubChem (CID 57403510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).