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

C20H16ClNO2S — CID 57403509

IUPAC1-[2-chloro-4-[(4-phenyl-1,3-thiazol-2-yl)methoxy]phenyl]-2-methylprop-2-en-1-one
SMILESC=C(C)C(=O)c1ccc(OCc2nc(-c3ccccc3)cs2)cc1Cl
InChIInChI=1S/C20H16ClNO2S/c1-13(2)20(23)16-9-8-15(10-17(16)21)24-11-19-22-18(12-25-19)14-6-4-3-5-7-14/h3-10,12H,1,11H2,2H3
InChIKeyCBUPDQVQNCHPFN-UHFFFAOYSA-N
MW369.87 g/mol
LogP5.80
Rot. Bonds6

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

1-[2-chloro-4-[(4-phenyl-1,3-thiazol-2-yl)methoxy]phenyl]-2-methylprop-2-en-1-one (PubChem CID 57403509) has the molecular formula C20H16ClNO2S and a molecular weight of 369.87 g/mol. Its IUPAC name is 1-[2-chloro-4-[(4-phenyl-1,3-thiazol-2-yl)methoxy]phenyl]-2-methylprop-2-en-1-one.

Molecular Properties

Compound Name1-[2-chloro-4-[(4-phenyl-1,3-thiazol-2-yl)methoxy]phenyl]-2-methylprop-2-en-1-one
PubChem CID57403509
Molecular FormulaC20H16ClNO2S
Molecular Weight369.87 g/mol
Exact Mass369.06
IUPAC Name1-[2-chloro-4-[(4-phenyl-1,3-thiazol-2-yl)methoxy]phenyl]-2-methylprop-2-en-1-one
SMILESC=C(C)C(=O)c1ccc(OCc2nc(-c3ccccc3)cs2)cc1Cl
InChIInChI=1S/C20H16ClNO2S/c1-13(2)20(23)16-9-8-15(10-17(16)21)24-11-19-22-18(12-25-19)14-6-4-3-5-7-14/h3-10,12H,1,11H2,2H3
InChIKeyCBUPDQVQNCHPFN-UHFFFAOYSA-N
XLogP5.80
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.87
LogP ≤ 55.80
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-phenyl-1,3-thiazol-2-yl)methoxy]phenyl]-2-methylprop-2-en-1-one?
The IUPAC name of 1-[2-chloro-4-[(4-phenyl-1,3-thiazol-2-yl)methoxy]phenyl]-2-methylprop-2-en-1-one (CID 57403509) is 1-[2-chloro-4-[(4-phenyl-1,3-thiazol-2-yl)methoxy]phenyl]-2-methylprop-2-en-1-one.
What is the SMILES notation for 1-[2-chloro-4-[(4-phenyl-1,3-thiazol-2-yl)methoxy]phenyl]-2-methylprop-2-en-1-one?
The canonical SMILES for 1-[2-chloro-4-[(4-phenyl-1,3-thiazol-2-yl)methoxy]phenyl]-2-methylprop-2-en-1-one is C=C(C)C(=O)c1ccc(OCc2nc(-c3ccccc3)cs2)cc1Cl.
What is the InChIKey of 1-[2-chloro-4-[(4-phenyl-1,3-thiazol-2-yl)methoxy]phenyl]-2-methylprop-2-en-1-one?
The InChIKey is CBUPDQVQNCHPFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClNO2S/c1-13(2)20(23)16-9-8-15(10-17(16)21)24-11-19-22-18(12-25-19)14-6-4-3-5-7-14/h3-10,12H,1,11H2,2H3.
What are the key properties of 1-[2-chloro-4-[(4-phenyl-1,3-thiazol-2-yl)methoxy]phenyl]-2-methylprop-2-en-1-one?
1-[2-chloro-4-[(4-phenyl-1,3-thiazol-2-yl)methoxy]phenyl]-2-methylprop-2-en-1-one has a molecular weight of 369.87 g/mol, XLogP of 5.80, 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-phenyl-1,3-thiazol-2-yl)methoxy]phenyl]-2-methylprop-2-en-1-one is sourced from PubChem (CID 57403509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).