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

C22H17ClF3NO2S — CID 57399995

IUPAC1-[2-chloro-4-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methoxy]phenyl]-2-methylidenebutan-1-one
SMILESC=C(CC)C(=O)c1ccc(OCc2nc(-c3ccc(C(F)(F)F)cc3)cs2)cc1Cl
InChIInChI=1S/C22H17ClF3NO2S/c1-3-13(2)21(28)17-9-8-16(10-18(17)23)29-11-20-27-19(12-30-20)14-4-6-15(7-5-14)22(24,25)26/h4-10,12H,2-3,11H2,1H3
InChIKeyOQMNXYKBNFBDIW-UHFFFAOYSA-N
MW451.90 g/mol
LogP7.21
Rot. Bonds7

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

1-[2-chloro-4-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methoxy]phenyl]-2-methylidenebutan-1-one (PubChem CID 57399995) has the molecular formula C22H17ClF3NO2S and a molecular weight of 451.90 g/mol. Its IUPAC name is 1-[2-chloro-4-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methoxy]phenyl]-2-methylidenebutan-1-one.

Molecular Properties

Compound Name1-[2-chloro-4-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methoxy]phenyl]-2-methylidenebutan-1-one
PubChem CID57399995
Molecular FormulaC22H17ClF3NO2S
Molecular Weight451.90 g/mol
Exact Mass451.06
IUPAC Name1-[2-chloro-4-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methoxy]phenyl]-2-methylidenebutan-1-one
SMILESC=C(CC)C(=O)c1ccc(OCc2nc(-c3ccc(C(F)(F)F)cc3)cs2)cc1Cl
InChIInChI=1S/C22H17ClF3NO2S/c1-3-13(2)21(28)17-9-8-16(10-18(17)23)29-11-20-27-19(12-30-20)14-4-6-15(7-5-14)22(24,25)26/h4-10,12H,2-3,11H2,1H3
InChIKeyOQMNXYKBNFBDIW-UHFFFAOYSA-N
XLogP7.21
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.90
LogP ≤ 57.21
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-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methoxy]phenyl]-2-methylidenebutan-1-one?
The IUPAC name of 1-[2-chloro-4-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methoxy]phenyl]-2-methylidenebutan-1-one (CID 57399995) is 1-[2-chloro-4-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methoxy]phenyl]-2-methylidenebutan-1-one.
What is the SMILES notation for 1-[2-chloro-4-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methoxy]phenyl]-2-methylidenebutan-1-one?
The canonical SMILES for 1-[2-chloro-4-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methoxy]phenyl]-2-methylidenebutan-1-one is C=C(CC)C(=O)c1ccc(OCc2nc(-c3ccc(C(F)(F)F)cc3)cs2)cc1Cl.
What is the InChIKey of 1-[2-chloro-4-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methoxy]phenyl]-2-methylidenebutan-1-one?
The InChIKey is OQMNXYKBNFBDIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClF3NO2S/c1-3-13(2)21(28)17-9-8-16(10-18(17)23)29-11-20-27-19(12-30-20)14-4-6-15(7-5-14)22(24,25)26/h4-10,12H,2-3,11H2,1H3.
What are the key properties of 1-[2-chloro-4-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methoxy]phenyl]-2-methylidenebutan-1-one?
1-[2-chloro-4-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methoxy]phenyl]-2-methylidenebutan-1-one has a molecular weight of 451.90 g/mol, XLogP of 7.21, 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-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methoxy]phenyl]-2-methylidenebutan-1-one is sourced from PubChem (CID 57399995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).