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

C24H25ClN2O3S — CID 2071627

IUPAC(E)-3-(4-butoxy-3-ethoxyphenyl)-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]prop-2-enamide
SMILESCCCCOc1ccc(/C=C/C(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)cc1OCC
InChIInChI=1S/C24H25ClN2O3S/c1-3-5-14-30-21-12-6-17(15-22(21)29-4-2)7-13-23(28)27-24-26-20(16-31-24)18-8-10-19(25)11-9-18/h6-13,15-16H,3-5,14H2,1-2H3,(H,26,27,28)/b13-7+
InChIKeyMHIXXLZGNOEPAZ-NTUHNPAUSA-N
MW457.00 g/mol
LogP6.69
Rot. Bonds10

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

(E)-3-(4-butoxy-3-ethoxyphenyl)-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]prop-2-enamide (PubChem CID 2071627) has the molecular formula C24H25ClN2O3S and a molecular weight of 457.00 g/mol. Its IUPAC name is (E)-3-(4-butoxy-3-ethoxyphenyl)-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-butoxy-3-ethoxyphenyl)-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]prop-2-enamide
PubChem CID2071627
Molecular FormulaC24H25ClN2O3S
Molecular Weight457.00 g/mol
Exact Mass456.13
IUPAC Name(E)-3-(4-butoxy-3-ethoxyphenyl)-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]prop-2-enamide
SMILESCCCCOc1ccc(/C=C/C(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)cc1OCC
InChIInChI=1S/C24H25ClN2O3S/c1-3-5-14-30-21-12-6-17(15-22(21)29-4-2)7-13-23(28)27-24-26-20(16-31-24)18-8-10-19(25)11-9-18/h6-13,15-16H,3-5,14H2,1-2H3,(H,26,27,28)/b13-7+
InChIKeyMHIXXLZGNOEPAZ-NTUHNPAUSA-N
XLogP6.69
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.00
LogP ≤ 56.69
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)-3-(4-butoxy-3-ethoxyphenyl)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 2071631
(E)-3-(4-butoxy-3-ethoxyphenyl)-N-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 2071633
N-[4-(4-butoxyphenyl)-1,3-thiazol-2-yl]-3-(3,4-dichlorophenyl)prop-2-enamide
CID 5203328
3-(3,4-diethoxyphenyl)-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 4086189
3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 4080278
N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide
CID 4074907
N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide
CID 4074908
3-(3-methoxy-4-pentoxyphenyl)-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 4287630
(E)-3-(4-ethoxy-3-methoxyphenyl)-N-(4-naphthalen-2-yl-1,3-thiazol-2-yl)prop-2-enamide
CID 108756821
(E)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 19202843
3-(2-butoxyphenyl)-N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 3325625
3-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 5211399

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-butoxy-3-ethoxyphenyl)-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]prop-2-enamide?
The IUPAC name of (E)-3-(4-butoxy-3-ethoxyphenyl)-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]prop-2-enamide (CID 2071627) is (E)-3-(4-butoxy-3-ethoxyphenyl)-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-(4-butoxy-3-ethoxyphenyl)-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]prop-2-enamide?
The canonical SMILES for (E)-3-(4-butoxy-3-ethoxyphenyl)-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]prop-2-enamide is CCCCOc1ccc(/C=C/C(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)cc1OCC.
What is the InChIKey of (E)-3-(4-butoxy-3-ethoxyphenyl)-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]prop-2-enamide?
The InChIKey is MHIXXLZGNOEPAZ-NTUHNPAUSA-N. The full InChI is InChI=1S/C24H25ClN2O3S/c1-3-5-14-30-21-12-6-17(15-22(21)29-4-2)7-13-23(28)27-24-26-20(16-31-24)18-8-10-19(25)11-9-18/h6-13,15-16H,3-5,14H2,1-2H3,(H,26,27,28)/b13-7+.
What are the key properties of (E)-3-(4-butoxy-3-ethoxyphenyl)-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]prop-2-enamide?
(E)-3-(4-butoxy-3-ethoxyphenyl)-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]prop-2-enamide has a molecular weight of 457.00 g/mol, XLogP of 6.69, 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-chlorophenyl)-1,3-thiazol-2-yl]prop-2-enamide is sourced from PubChem (CID 2071627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).