N-[3-(2-ethoxyethyl)-4-methoxy-1,3-benzothiazol-2-ylidene]-3-(trifluoromethyl)benzamide

C20H19F3N2O3S — CID 41202754

IUPACN-[3-(2-ethoxyethyl)-4-methoxy-1,3-benzothiazol-2-ylidene]-3-(trifluoromethyl)benzamide
SMILESCCOCCn1/c(=N/C(=O)c2cccc(C(F)(F)F)c2)sc2cccc(OC)c21
InChIInChI=1S/C20H19F3N2O3S/c1-3-28-11-10-25-17-15(27-2)8-5-9-16(17)29-19(25)24-18(26)13-6-4-7-14(12-13)20(21,22)23/h4-9,12H,3,10-11H2,1-2H3/b24-19-
InChIKeyRSKLLMHNPDGSBT-CLCOLTQESA-N
MW424.44 g/mol
LogP4.51
Rot. Bonds6

About N-[3-(2-ethoxyethyl)-4-methoxy-1,3-benzothiazol-2-ylidene]-3-(trifluoromethyl)benzamide

N-[3-(2-ethoxyethyl)-4-methoxy-1,3-benzothiazol-2-ylidene]-3-(trifluoromethyl)benzamide (PubChem CID 41202754) has the molecular formula C20H19F3N2O3S and a molecular weight of 424.44 g/mol. Its IUPAC name is N-[3-(2-ethoxyethyl)-4-methoxy-1,3-benzothiazol-2-ylidene]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-(2-ethoxyethyl)-4-methoxy-1,3-benzothiazol-2-ylidene]-3-(trifluoromethyl)benzamide
PubChem CID41202754
Molecular FormulaC20H19F3N2O3S
Molecular Weight424.44 g/mol
Exact Mass424.11
IUPAC NameN-[3-(2-ethoxyethyl)-4-methoxy-1,3-benzothiazol-2-ylidene]-3-(trifluoromethyl)benzamide
SMILESCCOCCn1/c(=N/C(=O)c2cccc(C(F)(F)F)c2)sc2cccc(OC)c21
InChIInChI=1S/C20H19F3N2O3S/c1-3-28-11-10-25-17-15(27-2)8-5-9-16(17)29-19(25)24-18(26)13-6-4-7-14(12-13)20(21,22)23/h4-9,12H,3,10-11H2,1-2H3/b24-19-
InChIKeyRSKLLMHNPDGSBT-CLCOLTQESA-N
XLogP4.51
TPSA52.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.44
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[3-(2-ethoxyethyl)-4-methoxy-1,3-benzothiazol-2-ylidene]benzamide
CID 7153214
N-[3-(2-ethoxyethyl)-4-methoxy-1,3-benzothiazol-2-ylidene]naphthalene-2-carboxamide
CID 41203229
3-butoxy-N-[3-(2-ethoxyethyl)-4-methoxy-1,3-benzothiazol-2-ylidene]benzamide
CID 41203011
methyl 4-[[3-(2-ethoxyethyl)-4-methoxy-1,3-benzothiazol-2-ylidene]carbamoyl]benzoate
CID 7153287
N-[3-(2-ethoxyethyl)-4-methoxy-1,3-benzothiazol-2-ylidene]-4-methylbenzamide
CID 41202319
methyl 3-(2-ethoxyethyl)-2-[3-(trifluoromethyl)benzoyl]imino-1,3-benzothiazole-6-carboxylate
CID 4656905
N-[4-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-(trifluoromethyl)benzamide
CID 40886520
N-[3-(2-ethoxyethyl)-4-methoxy-1,3-benzothiazol-2-ylidene]-2-methylbenzamide
CID 41203157
3-methoxy-N-[4-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 7152892
N-[4,5-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-(trifluoromethyl)benzamide
CID 43938664
3,5-dichloro-N-[4-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 41202522
N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]-3,4-dimethylbenzamide
CID 4640222

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-ethoxyethyl)-4-methoxy-1,3-benzothiazol-2-ylidene]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-(2-ethoxyethyl)-4-methoxy-1,3-benzothiazol-2-ylidene]-3-(trifluoromethyl)benzamide (CID 41202754) is N-[3-(2-ethoxyethyl)-4-methoxy-1,3-benzothiazol-2-ylidene]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-(2-ethoxyethyl)-4-methoxy-1,3-benzothiazol-2-ylidene]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-(2-ethoxyethyl)-4-methoxy-1,3-benzothiazol-2-ylidene]-3-(trifluoromethyl)benzamide is CCOCCn1/c(=N/C(=O)c2cccc(C(F)(F)F)c2)sc2cccc(OC)c21.
What is the InChIKey of N-[3-(2-ethoxyethyl)-4-methoxy-1,3-benzothiazol-2-ylidene]-3-(trifluoromethyl)benzamide?
The InChIKey is RSKLLMHNPDGSBT-CLCOLTQESA-N. The full InChI is InChI=1S/C20H19F3N2O3S/c1-3-28-11-10-25-17-15(27-2)8-5-9-16(17)29-19(25)24-18(26)13-6-4-7-14(12-13)20(21,22)23/h4-9,12H,3,10-11H2,1-2H3/b24-19-.
What are the key properties of N-[3-(2-ethoxyethyl)-4-methoxy-1,3-benzothiazol-2-ylidene]-3-(trifluoromethyl)benzamide?
N-[3-(2-ethoxyethyl)-4-methoxy-1,3-benzothiazol-2-ylidene]-3-(trifluoromethyl)benzamide has a molecular weight of 424.44 g/mol, XLogP of 4.51, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-ethoxyethyl)-4-methoxy-1,3-benzothiazol-2-ylidene]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 41202754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).