5-[[2,4-dimethyl-5-[(Z)-prop-1-enyl]phenoxy]methyl]-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole

C23H22F3NOS — CID 143069113

IUPAC5-[[2,4-dimethyl-5-[(Z)-prop-1-enyl]phenoxy]methyl]-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole
SMILESC/C=C\c1cc(OCc2sc(-c3ccc(C(F)(F)F)cc3)nc2C)c(C)cc1C
InChIInChI=1S/C23H22F3NOS/c1-5-6-18-12-20(15(3)11-14(18)2)28-13-21-16(4)27-22(29-21)17-7-9-19(10-8-17)23(24,25)26/h5-12H,13H2,1-4H3/b6-5-
InChIKeyLWJQNFNTBMUWTM-WAYWQWQTSA-N
MW417.50 g/mol
LogP7.37
Rot. Bonds5

About 5-[[2,4-dimethyl-5-[(Z)-prop-1-enyl]phenoxy]methyl]-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole

5-[[2,4-dimethyl-5-[(Z)-prop-1-enyl]phenoxy]methyl]-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole (PubChem CID 143069113) has the molecular formula C23H22F3NOS and a molecular weight of 417.50 g/mol. Its IUPAC name is 5-[[2,4-dimethyl-5-[(Z)-prop-1-enyl]phenoxy]methyl]-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole.

Molecular Properties

Compound Name5-[[2,4-dimethyl-5-[(Z)-prop-1-enyl]phenoxy]methyl]-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole
PubChem CID143069113
Molecular FormulaC23H22F3NOS
Molecular Weight417.50 g/mol
Exact Mass417.14
IUPAC Name5-[[2,4-dimethyl-5-[(Z)-prop-1-enyl]phenoxy]methyl]-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole
SMILESC/C=C\c1cc(OCc2sc(-c3ccc(C(F)(F)F)cc3)nc2C)c(C)cc1C
InChIInChI=1S/C23H22F3NOS/c1-5-6-18-12-20(15(3)11-14(18)2)28-13-21-16(4)27-22(29-21)17-7-9-19(10-8-17)23(24,25)26/h5-12H,13H2,1-4H3/b6-5-
InChIKeyLWJQNFNTBMUWTM-WAYWQWQTSA-N
XLogP7.37
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.50
LogP ≤ 57.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(E)-4-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]but-3-en-2-one
CID 20720987
3-[2-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenoxy]benzoic acid
CID 23122311
2,2-difluoro-2-[5-methoxy-2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]sulfanylacetic acid
CID 10152577
N,N-dihydroxy-2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]ethanamine
CID 162577797
5-(chloromethyl)-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole
CID 2783006
3-[3-methoxy-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]propanoic acid
CID 22728020
4-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]butan-2-one
CID 20720988
2,2-dideuterio-3-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]propanoic acid
CID 155517891
3-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propan-1-ol
CID 23614487
2-[5-chloro-2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetic acid
CID 10195738
2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfinyl]phenoxy]acetic acid
CID 71464601
3-methyl-3-[[3-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]methoxy]butan-2-one
CID 23549134

Frequently Asked Questions

What is the IUPAC name of 5-[[2,4-dimethyl-5-[(Z)-prop-1-enyl]phenoxy]methyl]-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole?
The IUPAC name of 5-[[2,4-dimethyl-5-[(Z)-prop-1-enyl]phenoxy]methyl]-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole (CID 143069113) is 5-[[2,4-dimethyl-5-[(Z)-prop-1-enyl]phenoxy]methyl]-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole.
What is the SMILES notation for 5-[[2,4-dimethyl-5-[(Z)-prop-1-enyl]phenoxy]methyl]-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole?
The canonical SMILES for 5-[[2,4-dimethyl-5-[(Z)-prop-1-enyl]phenoxy]methyl]-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole is C/C=C\c1cc(OCc2sc(-c3ccc(C(F)(F)F)cc3)nc2C)c(C)cc1C.
What is the InChIKey of 5-[[2,4-dimethyl-5-[(Z)-prop-1-enyl]phenoxy]methyl]-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole?
The InChIKey is LWJQNFNTBMUWTM-WAYWQWQTSA-N. The full InChI is InChI=1S/C23H22F3NOS/c1-5-6-18-12-20(15(3)11-14(18)2)28-13-21-16(4)27-22(29-21)17-7-9-19(10-8-17)23(24,25)26/h5-12H,13H2,1-4H3/b6-5-.
What are the key properties of 5-[[2,4-dimethyl-5-[(Z)-prop-1-enyl]phenoxy]methyl]-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole?
5-[[2,4-dimethyl-5-[(Z)-prop-1-enyl]phenoxy]methyl]-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole has a molecular weight of 417.50 g/mol, XLogP of 7.37, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2,4-dimethyl-5-[(Z)-prop-1-enyl]phenoxy]methyl]-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole is sourced from PubChem (CID 143069113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).