(E)-3-(4-butoxy-3-ethoxyphenyl)-N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]prop-2-enamide

C25H27FN2O3S — CID 2071747

IUPAC(E)-3-(4-butoxy-3-ethoxyphenyl)-N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]prop-2-enamide
SMILESCCCCOc1ccc(/C=C/C(=O)Nc2nc(-c3ccc(F)cc3)c(C)s2)cc1OCC
InChIInChI=1S/C25H27FN2O3S/c1-4-6-15-31-21-13-7-18(16-22(21)30-5-2)8-14-23(29)27-25-28-24(17(3)32-25)19-9-11-20(26)12-10-19/h7-14,16H,4-6,15H2,1-3H3,(H,27,28,29)/b14-8+
InChIKeyGNZJBEXRPPULPU-RIYZIHGNSA-N
MW454.57 g/mol
LogP6.49
Rot. Bonds10

About (E)-3-(4-butoxy-3-ethoxyphenyl)-N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]prop-2-enamide

(E)-3-(4-butoxy-3-ethoxyphenyl)-N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]prop-2-enamide (PubChem CID 2071747) has the molecular formula C25H27FN2O3S and a molecular weight of 454.57 g/mol. Its IUPAC name is (E)-3-(4-butoxy-3-ethoxyphenyl)-N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-butoxy-3-ethoxyphenyl)-N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]prop-2-enamide
PubChem CID2071747
Molecular FormulaC25H27FN2O3S
Molecular Weight454.57 g/mol
Exact Mass454.17
IUPAC Name(E)-3-(4-butoxy-3-ethoxyphenyl)-N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]prop-2-enamide
SMILESCCCCOc1ccc(/C=C/C(=O)Nc2nc(-c3ccc(F)cc3)c(C)s2)cc1OCC
InChIInChI=1S/C25H27FN2O3S/c1-4-6-15-31-21-13-7-18(16-22(21)30-5-2)8-14-23(29)27-25-28-24(17(3)32-25)19-9-11-20(26)12-10-19/h7-14,16H,4-6,15H2,1-3H3,(H,27,28,29)/b14-8+
InChIKeyGNZJBEXRPPULPU-RIYZIHGNSA-N
XLogP6.49
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.57
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide
CID 19211742
(E)-N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enamide
CID 19219629
(E)-3-(4-fluorophenyl)-N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]prop-2-enamide
CID 7958407
ethyl 2-[[(E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate
CID 19236852
N-[4-(3-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide
CID 4128820
(E)-3-(4-butoxy-3-ethoxyphenyl)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 2071631
(E)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-N-[4-(4-ethoxyphenyl)-5-methyl-1,3-thiazol-2-yl]prop-2-enamide
CID 19226922
(E)-N-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-3-(4-fluorophenyl)prop-2-enamide
CID 19212281
(E)-3-(4-ethoxyphenyl)-N-[4-(4-methoxy-3-methylphenyl)-5-methyl-1,3-thiazol-2-yl]prop-2-enamide
CID 108761118
(E)-3-(4-butoxy-3-ethoxyphenyl)-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 2071627
(E)-3-(4-butoxy-3-ethoxyphenyl)-N-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 2071633
(E)-3-(4-butoxy-3-ethoxyphenyl)-N-(3-fluorophenyl)prop-2-enamide
CID 2071503

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-butoxy-3-ethoxyphenyl)-N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]prop-2-enamide?
The IUPAC name of (E)-3-(4-butoxy-3-ethoxyphenyl)-N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]prop-2-enamide (CID 2071747) is (E)-3-(4-butoxy-3-ethoxyphenyl)-N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-(4-butoxy-3-ethoxyphenyl)-N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]prop-2-enamide?
The canonical SMILES for (E)-3-(4-butoxy-3-ethoxyphenyl)-N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]prop-2-enamide is CCCCOc1ccc(/C=C/C(=O)Nc2nc(-c3ccc(F)cc3)c(C)s2)cc1OCC.
What is the InChIKey of (E)-3-(4-butoxy-3-ethoxyphenyl)-N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]prop-2-enamide?
The InChIKey is GNZJBEXRPPULPU-RIYZIHGNSA-N. The full InChI is InChI=1S/C25H27FN2O3S/c1-4-6-15-31-21-13-7-18(16-22(21)30-5-2)8-14-23(29)27-25-28-24(17(3)32-25)19-9-11-20(26)12-10-19/h7-14,16H,4-6,15H2,1-3H3,(H,27,28,29)/b14-8+.
What are the key properties of (E)-3-(4-butoxy-3-ethoxyphenyl)-N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]prop-2-enamide?
(E)-3-(4-butoxy-3-ethoxyphenyl)-N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]prop-2-enamide has a molecular weight of 454.57 g/mol, XLogP of 6.49, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-butoxy-3-ethoxyphenyl)-N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]prop-2-enamide is sourced from PubChem (CID 2071747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).