N-[(E)-[3-methoxy-4-(trifluoromethyl)phenyl]methylideneamino]-2-(2-methylquinolin-4-yl)sulfanylacetamide

C21H18F3N3O2S — CID 56670393

IUPACN-[(E)-[3-methoxy-4-(trifluoromethyl)phenyl]methylideneamino]-2-(2-methylquinolin-4-yl)sulfanylacetamide
SMILESCOc1cc(/C=N/NC(=O)CSc2cc(C)nc3ccccc23)ccc1C(F)(F)F
InChIInChI=1S/C21H18F3N3O2S/c1-13-9-19(15-5-3-4-6-17(15)26-13)30-12-20(28)27-25-11-14-7-8-16(21(22,23)24)18(10-14)29-2/h3-11H,12H2,1-2H3,(H,27,28)/b25-11+
InChIKeyYNQINDVTDRWIGX-OPEKNORGSA-N
MW433.46 g/mol
LogP4.81
Rot. Bonds6

About N-[(E)-[3-methoxy-4-(trifluoromethyl)phenyl]methylideneamino]-2-(2-methylquinolin-4-yl)sulfanylacetamide

N-[(E)-[3-methoxy-4-(trifluoromethyl)phenyl]methylideneamino]-2-(2-methylquinolin-4-yl)sulfanylacetamide (PubChem CID 56670393) has the molecular formula C21H18F3N3O2S and a molecular weight of 433.46 g/mol. Its IUPAC name is N-[(E)-[3-methoxy-4-(trifluoromethyl)phenyl]methylideneamino]-2-(2-methylquinolin-4-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[(E)-[3-methoxy-4-(trifluoromethyl)phenyl]methylideneamino]-2-(2-methylquinolin-4-yl)sulfanylacetamide
PubChem CID56670393
Molecular FormulaC21H18F3N3O2S
Molecular Weight433.46 g/mol
Exact Mass433.11
IUPAC NameN-[(E)-[3-methoxy-4-(trifluoromethyl)phenyl]methylideneamino]-2-(2-methylquinolin-4-yl)sulfanylacetamide
SMILESCOc1cc(/C=N/NC(=O)CSc2cc(C)nc3ccccc23)ccc1C(F)(F)F
InChIInChI=1S/C21H18F3N3O2S/c1-13-9-19(15-5-3-4-6-17(15)26-13)30-12-20(28)27-25-11-14-7-8-16(21(22,23)24)18(10-14)29-2/h3-11H,12H2,1-2H3,(H,27,28)/b25-11+
InChIKeyYNQINDVTDRWIGX-OPEKNORGSA-N
XLogP4.81
TPSA63.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.46
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)-[3-methoxy-4-(trifluoromethyl)phenyl]methylideneamino]-2-(2-methylquinolin-4-yl)sulfanylacetamide?
The IUPAC name of N-[(E)-[3-methoxy-4-(trifluoromethyl)phenyl]methylideneamino]-2-(2-methylquinolin-4-yl)sulfanylacetamide (CID 56670393) is N-[(E)-[3-methoxy-4-(trifluoromethyl)phenyl]methylideneamino]-2-(2-methylquinolin-4-yl)sulfanylacetamide.
What is the SMILES notation for N-[(E)-[3-methoxy-4-(trifluoromethyl)phenyl]methylideneamino]-2-(2-methylquinolin-4-yl)sulfanylacetamide?
The canonical SMILES for N-[(E)-[3-methoxy-4-(trifluoromethyl)phenyl]methylideneamino]-2-(2-methylquinolin-4-yl)sulfanylacetamide is COc1cc(/C=N/NC(=O)CSc2cc(C)nc3ccccc23)ccc1C(F)(F)F.
What is the InChIKey of N-[(E)-[3-methoxy-4-(trifluoromethyl)phenyl]methylideneamino]-2-(2-methylquinolin-4-yl)sulfanylacetamide?
The InChIKey is YNQINDVTDRWIGX-OPEKNORGSA-N. The full InChI is InChI=1S/C21H18F3N3O2S/c1-13-9-19(15-5-3-4-6-17(15)26-13)30-12-20(28)27-25-11-14-7-8-16(21(22,23)24)18(10-14)29-2/h3-11H,12H2,1-2H3,(H,27,28)/b25-11+.
What are the key properties of N-[(E)-[3-methoxy-4-(trifluoromethyl)phenyl]methylideneamino]-2-(2-methylquinolin-4-yl)sulfanylacetamide?
N-[(E)-[3-methoxy-4-(trifluoromethyl)phenyl]methylideneamino]-2-(2-methylquinolin-4-yl)sulfanylacetamide has a molecular weight of 433.46 g/mol, XLogP of 4.81, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[3-methoxy-4-(trifluoromethyl)phenyl]methylideneamino]-2-(2-methylquinolin-4-yl)sulfanylacetamide is sourced from PubChem (CID 56670393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).