N-[(E)-(2,4-diethoxyphenyl)methylideneamino]-2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]acetamide

C23H23F3N4O3S — CID 6876390

IUPACN-[(E)-(2,4-diethoxyphenyl)methylideneamino]-2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]acetamide
SMILESCCOc1ccc(/C=N/NC(=O)Cc2csc(Nc3cccc(C(F)(F)F)c3)n2)c(OCC)c1
InChIInChI=1S/C23H23F3N4O3S/c1-3-32-19-9-8-15(20(12-19)33-4-2)13-27-30-21(31)11-18-14-34-22(29-18)28-17-7-5-6-16(10-17)23(24,25)26/h5-10,12-14H,3-4,11H2,1-2H3,(H,28,29)(H,30,31)/b27-13+
InChIKeyVYEBBQUIGYMRMZ-UVHMKAGCSA-N
MW492.52 g/mol
LogP5.40
Rot. Bonds10

About N-[(E)-(2,4-diethoxyphenyl)methylideneamino]-2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]acetamide

N-[(E)-(2,4-diethoxyphenyl)methylideneamino]-2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]acetamide (PubChem CID 6876390) has the molecular formula C23H23F3N4O3S and a molecular weight of 492.52 g/mol. Its IUPAC name is N-[(E)-(2,4-diethoxyphenyl)methylideneamino]-2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]acetamide.

Molecular Properties

Compound NameN-[(E)-(2,4-diethoxyphenyl)methylideneamino]-2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]acetamide
PubChem CID6876390
Molecular FormulaC23H23F3N4O3S
Molecular Weight492.52 g/mol
Exact Mass492.14
IUPAC NameN-[(E)-(2,4-diethoxyphenyl)methylideneamino]-2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]acetamide
SMILESCCOc1ccc(/C=N/NC(=O)Cc2csc(Nc3cccc(C(F)(F)F)c3)n2)c(OCC)c1
InChIInChI=1S/C23H23F3N4O3S/c1-3-32-19-9-8-15(20(12-19)33-4-2)13-27-30-21(31)11-18-14-34-22(29-18)28-17-7-5-6-16(10-17)23(24,25)26/h5-10,12-14H,3-4,11H2,1-2H3,(H,28,29)(H,30,31)/b27-13+
InChIKeyVYEBBQUIGYMRMZ-UVHMKAGCSA-N
XLogP5.40
TPSA84.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.52
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2,4-diethoxyphenyl)methylideneamino]-2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]acetamide?
The IUPAC name of N-[(E)-(2,4-diethoxyphenyl)methylideneamino]-2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]acetamide (CID 6876390) is N-[(E)-(2,4-diethoxyphenyl)methylideneamino]-2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]acetamide.
What is the SMILES notation for N-[(E)-(2,4-diethoxyphenyl)methylideneamino]-2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]acetamide?
The canonical SMILES for N-[(E)-(2,4-diethoxyphenyl)methylideneamino]-2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]acetamide is CCOc1ccc(/C=N/NC(=O)Cc2csc(Nc3cccc(C(F)(F)F)c3)n2)c(OCC)c1.
What is the InChIKey of N-[(E)-(2,4-diethoxyphenyl)methylideneamino]-2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]acetamide?
The InChIKey is VYEBBQUIGYMRMZ-UVHMKAGCSA-N. The full InChI is InChI=1S/C23H23F3N4O3S/c1-3-32-19-9-8-15(20(12-19)33-4-2)13-27-30-21(31)11-18-14-34-22(29-18)28-17-7-5-6-16(10-17)23(24,25)26/h5-10,12-14H,3-4,11H2,1-2H3,(H,28,29)(H,30,31)/b27-13+.
What are the key properties of N-[(E)-(2,4-diethoxyphenyl)methylideneamino]-2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]acetamide?
N-[(E)-(2,4-diethoxyphenyl)methylideneamino]-2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]acetamide has a molecular weight of 492.52 g/mol, XLogP of 5.40, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2,4-diethoxyphenyl)methylideneamino]-2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]acetamide is sourced from PubChem (CID 6876390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).