N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]-5,6,7,8-tetrahydronaphthalene-2-carboxamide

C22H22F2N2O2S — CID 5141715

IUPACN-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
SMILESCCOCCn1/c(=N/C(=O)c2ccc3c(c2)CCCC3)sc2cc(F)cc(F)c21
InChIInChI=1S/C22H22F2N2O2S/c1-2-28-10-9-26-20-18(24)12-17(23)13-19(20)29-22(26)25-21(27)16-8-7-14-5-3-4-6-15(14)11-16/h7-8,11-13H,2-6,9-10H2,1H3/b25-22-
InChIKeyKQWCBUUYTJISJM-LVWGJNHUSA-N
MW416.49 g/mol
LogP4.64
Rot. Bonds5

About N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]-5,6,7,8-tetrahydronaphthalene-2-carboxamide

N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]-5,6,7,8-tetrahydronaphthalene-2-carboxamide (PubChem CID 5141715) has the molecular formula C22H22F2N2O2S and a molecular weight of 416.49 g/mol. Its IUPAC name is N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]-5,6,7,8-tetrahydronaphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
PubChem CID5141715
Molecular FormulaC22H22F2N2O2S
Molecular Weight416.49 g/mol
Exact Mass416.14
IUPAC NameN-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
SMILESCCOCCn1/c(=N/C(=O)c2ccc3c(c2)CCCC3)sc2cc(F)cc(F)c21
InChIInChI=1S/C22H22F2N2O2S/c1-2-28-10-9-26-20-18(24)12-17(23)13-19(20)29-22(26)25-21(27)16-8-7-14-5-3-4-6-15(14)11-16/h7-8,11-13H,2-6,9-10H2,1H3/b25-22-
InChIKeyKQWCBUUYTJISJM-LVWGJNHUSA-N
XLogP4.64
TPSA43.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.49
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(2,5-dioxopyrrolidin-1-yl)-N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]benzamide
CID 3552836
N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]thiophene-2-carboxamide
CID 4594721
N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]-4-(2-ethylpiperidin-1-yl)sulfonylbenzamide
CID 5181649
4-(dibutylsulfamoyl)-N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]benzamide
CID 3432500
N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]-3-[(4-fluorophenyl)sulfonylamino]benzamide
CID 121042120
2-(4-chlorophenyl)-N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]acetamide
CID 16912309
N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]-5-nitrofuran-2-carboxamide
CID 3307314
N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]-2-(4-methylsulfanylphenyl)acetamide
CID 42525090
N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]-5-nitro-1-benzothiophene-2-carboxamide
CID 4525700
N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]-3,4-dimethylbenzamide
CID 4640222
ethyl 2-[6-fluoro-2-(5,6,7,8-tetrahydronaphthalene-2-carbonylimino)-1,3-benzothiazol-3-yl]acetate
CID 3307085
N-[3-(2-methoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 40888410

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]-5,6,7,8-tetrahydronaphthalene-2-carboxamide?
The IUPAC name of N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]-5,6,7,8-tetrahydronaphthalene-2-carboxamide (CID 5141715) is N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]-5,6,7,8-tetrahydronaphthalene-2-carboxamide.
What is the SMILES notation for N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]-5,6,7,8-tetrahydronaphthalene-2-carboxamide?
The canonical SMILES for N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]-5,6,7,8-tetrahydronaphthalene-2-carboxamide is CCOCCn1/c(=N/C(=O)c2ccc3c(c2)CCCC3)sc2cc(F)cc(F)c21.
What is the InChIKey of N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]-5,6,7,8-tetrahydronaphthalene-2-carboxamide?
The InChIKey is KQWCBUUYTJISJM-LVWGJNHUSA-N. The full InChI is InChI=1S/C22H22F2N2O2S/c1-2-28-10-9-26-20-18(24)12-17(23)13-19(20)29-22(26)25-21(27)16-8-7-14-5-3-4-6-15(14)11-16/h7-8,11-13H,2-6,9-10H2,1H3/b25-22-.
What are the key properties of N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]-5,6,7,8-tetrahydronaphthalene-2-carboxamide?
N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]-5,6,7,8-tetrahydronaphthalene-2-carboxamide has a molecular weight of 416.49 g/mol, XLogP of 4.64, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]-5,6,7,8-tetrahydronaphthalene-2-carboxamide is sourced from PubChem (CID 5141715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).