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

C21H19F3N4O2S — CID 6876401

IUPACN-[(E)-(4-methoxy-3-methylphenyl)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)cc1C
InChIInChI=1S/C21H19F3N4O2S/c1-13-8-14(6-7-18(13)30-2)11-25-28-19(29)10-17-12-31-20(27-17)26-16-5-3-4-15(9-16)21(22,23)24/h3-9,11-12H,10H2,1-2H3,(H,26,27)(H,28,29)/b25-11+
InChIKeyXFBPQDQSZISDJW-OPEKNORGSA-N
MW448.47 g/mol
LogP4.92
Rot. Bonds7

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

N-[(E)-(4-methoxy-3-methylphenyl)methylideneamino]-2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]acetamide (PubChem CID 6876401) has the molecular formula C21H19F3N4O2S and a molecular weight of 448.47 g/mol. Its IUPAC name is N-[(E)-(4-methoxy-3-methylphenyl)methylideneamino]-2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]acetamide.

Molecular Properties

Compound NameN-[(E)-(4-methoxy-3-methylphenyl)methylideneamino]-2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]acetamide
PubChem CID6876401
Molecular FormulaC21H19F3N4O2S
Molecular Weight448.47 g/mol
Exact Mass448.12
IUPAC NameN-[(E)-(4-methoxy-3-methylphenyl)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)cc1C
InChIInChI=1S/C21H19F3N4O2S/c1-13-8-14(6-7-18(13)30-2)11-25-28-19(29)10-17-12-31-20(27-17)26-16-5-3-4-15(9-16)21(22,23)24/h3-9,11-12H,10H2,1-2H3,(H,26,27)(H,28,29)/b25-11+
InChIKeyXFBPQDQSZISDJW-OPEKNORGSA-N
XLogP4.92
TPSA75.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.47
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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)-(4-methoxy-3-methylphenyl)methylideneamino]-2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]acetamide?
The IUPAC name of N-[(E)-(4-methoxy-3-methylphenyl)methylideneamino]-2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]acetamide (CID 6876401) is N-[(E)-(4-methoxy-3-methylphenyl)methylideneamino]-2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]acetamide.
What is the SMILES notation for N-[(E)-(4-methoxy-3-methylphenyl)methylideneamino]-2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]acetamide?
The canonical SMILES for N-[(E)-(4-methoxy-3-methylphenyl)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)cc1C.
What is the InChIKey of N-[(E)-(4-methoxy-3-methylphenyl)methylideneamino]-2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]acetamide?
The InChIKey is XFBPQDQSZISDJW-OPEKNORGSA-N. The full InChI is InChI=1S/C21H19F3N4O2S/c1-13-8-14(6-7-18(13)30-2)11-25-28-19(29)10-17-12-31-20(27-17)26-16-5-3-4-15(9-16)21(22,23)24/h3-9,11-12H,10H2,1-2H3,(H,26,27)(H,28,29)/b25-11+.
What are the key properties of N-[(E)-(4-methoxy-3-methylphenyl)methylideneamino]-2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]acetamide?
N-[(E)-(4-methoxy-3-methylphenyl)methylideneamino]-2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]acetamide has a molecular weight of 448.47 g/mol, XLogP of 4.92, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-methoxy-3-methylphenyl)methylideneamino]-2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]acetamide is sourced from PubChem (CID 6876401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).