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

C21H19F3N4O3S — CID 6876402

IUPACN-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]acetamide
SMILESCOc1ccc(/C=N/NC(=O)Cc2csc(Nc3cccc(C(F)(F)F)c3)n2)c(OC)c1
InChIInChI=1S/C21H19F3N4O3S/c1-30-17-7-6-13(18(10-17)31-2)11-25-28-19(29)9-16-12-32-20(27-16)26-15-5-3-4-14(8-15)21(22,23)24/h3-8,10-12H,9H2,1-2H3,(H,26,27)(H,28,29)/b25-11+
InChIKeyKEWQTTXJFFTKFZ-OPEKNORGSA-N
MW464.47 g/mol
LogP4.62
Rot. Bonds8

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

N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]acetamide (PubChem CID 6876402) has the molecular formula C21H19F3N4O3S and a molecular weight of 464.47 g/mol. Its IUPAC name is N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]acetamide.

Molecular Properties

Compound NameN-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]acetamide
PubChem CID6876402
Molecular FormulaC21H19F3N4O3S
Molecular Weight464.47 g/mol
Exact Mass464.11
IUPAC NameN-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]acetamide
SMILESCOc1ccc(/C=N/NC(=O)Cc2csc(Nc3cccc(C(F)(F)F)c3)n2)c(OC)c1
InChIInChI=1S/C21H19F3N4O3S/c1-30-17-7-6-13(18(10-17)31-2)11-25-28-19(29)9-16-12-32-20(27-16)26-15-5-3-4-14(8-15)21(22,23)24/h3-8,10-12H,9H2,1-2H3,(H,26,27)(H,28,29)/b25-11+
InChIKeyKEWQTTXJFFTKFZ-OPEKNORGSA-N
XLogP4.62
TPSA84.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.47
LogP ≤ 54.62
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-dimethoxyphenyl)methylideneamino]-2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]acetamide?
The IUPAC name of N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]acetamide (CID 6876402) is N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]acetamide.
What is the SMILES notation for N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]acetamide?
The canonical SMILES for N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]acetamide is COc1ccc(/C=N/NC(=O)Cc2csc(Nc3cccc(C(F)(F)F)c3)n2)c(OC)c1.
What is the InChIKey of N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]acetamide?
The InChIKey is KEWQTTXJFFTKFZ-OPEKNORGSA-N. The full InChI is InChI=1S/C21H19F3N4O3S/c1-30-17-7-6-13(18(10-17)31-2)11-25-28-19(29)9-16-12-32-20(27-16)26-15-5-3-4-14(8-15)21(22,23)24/h3-8,10-12H,9H2,1-2H3,(H,26,27)(H,28,29)/b25-11+.
What are the key properties of N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]acetamide?
N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]acetamide has a molecular weight of 464.47 g/mol, XLogP of 4.62, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]acetamide is sourced from PubChem (CID 6876402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).