(E)-3-[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-N-[(4-methoxyphenyl)methyl]prop-2-enamide

C23H20F3N3O3S — CID 2501595

IUPAC(E)-3-[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-N-[(4-methoxyphenyl)methyl]prop-2-enamide
SMILESCOc1ccc(CNC(=O)/C=C/c2csc(N(C(C)=O)c3cccc(C(F)(F)F)c3)n2)cc1
InChIInChI=1S/C23H20F3N3O3S/c1-15(30)29(19-5-3-4-17(12-19)23(24,25)26)22-28-18(14-33-22)8-11-21(31)27-13-16-6-9-20(32-2)10-7-16/h3-12,14H,13H2,1-2H3,(H,27,31)/b11-8+
InChIKeyLBGAPFRWXPHLOV-DHZHZOJOSA-N
MW475.49 g/mol
LogP5.18
Rot. Bonds7

About (E)-3-[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-N-[(4-methoxyphenyl)methyl]prop-2-enamide

(E)-3-[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-N-[(4-methoxyphenyl)methyl]prop-2-enamide (PubChem CID 2501595) has the molecular formula C23H20F3N3O3S and a molecular weight of 475.49 g/mol. Its IUPAC name is (E)-3-[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-N-[(4-methoxyphenyl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-N-[(4-methoxyphenyl)methyl]prop-2-enamide
PubChem CID2501595
Molecular FormulaC23H20F3N3O3S
Molecular Weight475.49 g/mol
Exact Mass475.12
IUPAC Name(E)-3-[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-N-[(4-methoxyphenyl)methyl]prop-2-enamide
SMILESCOc1ccc(CNC(=O)/C=C/c2csc(N(C(C)=O)c3cccc(C(F)(F)F)c3)n2)cc1
InChIInChI=1S/C23H20F3N3O3S/c1-15(30)29(19-5-3-4-17(12-19)23(24,25)26)22-28-18(14-33-22)8-11-21(31)27-13-16-6-9-20(32-2)10-7-16/h3-12,14H,13H2,1-2H3,(H,27,31)/b11-8+
InChIKeyLBGAPFRWXPHLOV-DHZHZOJOSA-N
XLogP5.18
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.49
LogP ≤ 55.18
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-N-[(4-methoxyphenyl)methyl]prop-2-enamide?
The IUPAC name of (E)-3-[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-N-[(4-methoxyphenyl)methyl]prop-2-enamide (CID 2501595) is (E)-3-[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-N-[(4-methoxyphenyl)methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-N-[(4-methoxyphenyl)methyl]prop-2-enamide?
The canonical SMILES for (E)-3-[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-N-[(4-methoxyphenyl)methyl]prop-2-enamide is COc1ccc(CNC(=O)/C=C/c2csc(N(C(C)=O)c3cccc(C(F)(F)F)c3)n2)cc1.
What is the InChIKey of (E)-3-[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-N-[(4-methoxyphenyl)methyl]prop-2-enamide?
The InChIKey is LBGAPFRWXPHLOV-DHZHZOJOSA-N. The full InChI is InChI=1S/C23H20F3N3O3S/c1-15(30)29(19-5-3-4-17(12-19)23(24,25)26)22-28-18(14-33-22)8-11-21(31)27-13-16-6-9-20(32-2)10-7-16/h3-12,14H,13H2,1-2H3,(H,27,31)/b11-8+.
What are the key properties of (E)-3-[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-N-[(4-methoxyphenyl)methyl]prop-2-enamide?
(E)-3-[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-N-[(4-methoxyphenyl)methyl]prop-2-enamide has a molecular weight of 475.49 g/mol, XLogP of 5.18, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-N-[(4-methoxyphenyl)methyl]prop-2-enamide is sourced from PubChem (CID 2501595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).