(E)-3-[2-[(3-fluorophenyl)methoxy]phenyl]-N-[4-(4-methoxyphenyl)-4,5-dihydro-1,3-thiazol-2-yl]prop-2-enamide

C26H23FN2O3S — CID 89230640

IUPAC(E)-3-[2-[(3-fluorophenyl)methoxy]phenyl]-N-[4-(4-methoxyphenyl)-4,5-dihydro-1,3-thiazol-2-yl]prop-2-enamide
SMILESCOc1ccc(C2CSC(NC(=O)/C=C/c3ccccc3OCc3cccc(F)c3)=N2)cc1
InChIInChI=1S/C26H23FN2O3S/c1-31-22-12-9-19(10-13-22)23-17-33-26(28-23)29-25(30)14-11-20-6-2-3-8-24(20)32-16-18-5-4-7-21(27)15-18/h2-15,23H,16-17H2,1H3,(H,28,29,30)/b14-11+
InChIKeyPDUMDWXVMUYKGF-SDNWHVSQSA-N
MW462.55 g/mol
LogP5.39
Rot. Bonds7

About (E)-3-[2-[(3-fluorophenyl)methoxy]phenyl]-N-[4-(4-methoxyphenyl)-4,5-dihydro-1,3-thiazol-2-yl]prop-2-enamide

(E)-3-[2-[(3-fluorophenyl)methoxy]phenyl]-N-[4-(4-methoxyphenyl)-4,5-dihydro-1,3-thiazol-2-yl]prop-2-enamide (PubChem CID 89230640) has the molecular formula C26H23FN2O3S and a molecular weight of 462.55 g/mol. Its IUPAC name is (E)-3-[2-[(3-fluorophenyl)methoxy]phenyl]-N-[4-(4-methoxyphenyl)-4,5-dihydro-1,3-thiazol-2-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[2-[(3-fluorophenyl)methoxy]phenyl]-N-[4-(4-methoxyphenyl)-4,5-dihydro-1,3-thiazol-2-yl]prop-2-enamide
PubChem CID89230640
Molecular FormulaC26H23FN2O3S
Molecular Weight462.55 g/mol
Exact Mass462.14
IUPAC Name(E)-3-[2-[(3-fluorophenyl)methoxy]phenyl]-N-[4-(4-methoxyphenyl)-4,5-dihydro-1,3-thiazol-2-yl]prop-2-enamide
SMILESCOc1ccc(C2CSC(NC(=O)/C=C/c3ccccc3OCc3cccc(F)c3)=N2)cc1
InChIInChI=1S/C26H23FN2O3S/c1-31-22-12-9-19(10-13-22)23-17-33-26(28-23)29-25(30)14-11-20-6-2-3-8-24(20)32-16-18-5-4-7-21(27)15-18/h2-15,23H,16-17H2,1H3,(H,28,29,30)/b14-11+
InChIKeyPDUMDWXVMUYKGF-SDNWHVSQSA-N
XLogP5.39
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.55
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[4-(4-methoxyphenyl)-4,5-dihydro-1,3-thiazol-2-yl]-3-[4-[(4-methylsulfanylphenyl)methoxy]phenyl]prop-2-enamide
CID 89230379
3-[2-[(3-fluorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 5116496
(E)-N-[(3-fluorophenyl)methyl]-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 46424886
(E)-3-[4-(dipropylsulfamoyl)phenyl]-N-[4-(4-methoxyphenyl)-4,5-dihydro-1,3-thiazol-2-yl]prop-2-enamide
CID 89230431
N-(3-fluorophenyl)-3-(2-propoxyphenyl)prop-2-enamide
CID 4278423
(E)-N-(4-fluoro-2-methylphenyl)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 24594483
(E)-3-(3-fluorophenyl)-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 2478274
(E)-1-(2-hydroxy-4-methoxyphenyl)-3-(2-phenylmethoxyphenyl)prop-2-en-1-one
CID 15887380
N-(2,4-difluorophenyl)-3-(2-methoxyphenyl)prop-2-enamide
CID 4023340
2-[(3-fluorophenyl)methoxy]-4-methoxybenzamide
CID 17495497
(E)-N-[(6-methoxynaphthalen-2-yl)methyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 46524786
(E)-1-(2,4-dimethoxyphenyl)-3-[2-(pyridin-3-ylmethoxy)phenyl]prop-2-en-1-one
CID 52643113

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[(3-fluorophenyl)methoxy]phenyl]-N-[4-(4-methoxyphenyl)-4,5-dihydro-1,3-thiazol-2-yl]prop-2-enamide?
The IUPAC name of (E)-3-[2-[(3-fluorophenyl)methoxy]phenyl]-N-[4-(4-methoxyphenyl)-4,5-dihydro-1,3-thiazol-2-yl]prop-2-enamide (CID 89230640) is (E)-3-[2-[(3-fluorophenyl)methoxy]phenyl]-N-[4-(4-methoxyphenyl)-4,5-dihydro-1,3-thiazol-2-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-[2-[(3-fluorophenyl)methoxy]phenyl]-N-[4-(4-methoxyphenyl)-4,5-dihydro-1,3-thiazol-2-yl]prop-2-enamide?
The canonical SMILES for (E)-3-[2-[(3-fluorophenyl)methoxy]phenyl]-N-[4-(4-methoxyphenyl)-4,5-dihydro-1,3-thiazol-2-yl]prop-2-enamide is COc1ccc(C2CSC(NC(=O)/C=C/c3ccccc3OCc3cccc(F)c3)=N2)cc1.
What is the InChIKey of (E)-3-[2-[(3-fluorophenyl)methoxy]phenyl]-N-[4-(4-methoxyphenyl)-4,5-dihydro-1,3-thiazol-2-yl]prop-2-enamide?
The InChIKey is PDUMDWXVMUYKGF-SDNWHVSQSA-N. The full InChI is InChI=1S/C26H23FN2O3S/c1-31-22-12-9-19(10-13-22)23-17-33-26(28-23)29-25(30)14-11-20-6-2-3-8-24(20)32-16-18-5-4-7-21(27)15-18/h2-15,23H,16-17H2,1H3,(H,28,29,30)/b14-11+.
What are the key properties of (E)-3-[2-[(3-fluorophenyl)methoxy]phenyl]-N-[4-(4-methoxyphenyl)-4,5-dihydro-1,3-thiazol-2-yl]prop-2-enamide?
(E)-3-[2-[(3-fluorophenyl)methoxy]phenyl]-N-[4-(4-methoxyphenyl)-4,5-dihydro-1,3-thiazol-2-yl]prop-2-enamide has a molecular weight of 462.55 g/mol, XLogP of 5.39, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[(3-fluorophenyl)methoxy]phenyl]-N-[4-(4-methoxyphenyl)-4,5-dihydro-1,3-thiazol-2-yl]prop-2-enamide is sourced from PubChem (CID 89230640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).