N-[4,6-difluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-phenylsulfanylbutanamide

C20H20F2N2O2S2 — CID 25406071

IUPACN-[4,6-difluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-phenylsulfanylbutanamide
SMILESCOCCn1/c(=N/C(=O)CCCSc2ccccc2)sc2cc(F)cc(F)c21
InChIInChI=1S/C20H20F2N2O2S2/c1-26-10-9-24-19-16(22)12-14(21)13-17(19)28-20(24)23-18(25)8-5-11-27-15-6-3-2-4-7-15/h2-4,6-7,12-13H,5,8-11H2,1H3/b23-20-
InChIKeyGWXYUUKJEMEBKH-ATJXCDBQSA-N
MW422.52 g/mol
LogP4.63
Rot. Bonds8

About N-[4,6-difluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-phenylsulfanylbutanamide

N-[4,6-difluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-phenylsulfanylbutanamide (PubChem CID 25406071) has the molecular formula C20H20F2N2O2S2 and a molecular weight of 422.52 g/mol. Its IUPAC name is N-[4,6-difluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-phenylsulfanylbutanamide.

Molecular Properties

Compound NameN-[4,6-difluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-phenylsulfanylbutanamide
PubChem CID25406071
Molecular FormulaC20H20F2N2O2S2
Molecular Weight422.52 g/mol
Exact Mass422.09
IUPAC NameN-[4,6-difluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-phenylsulfanylbutanamide
SMILESCOCCn1/c(=N/C(=O)CCCSc2ccccc2)sc2cc(F)cc(F)c21
InChIInChI=1S/C20H20F2N2O2S2/c1-26-10-9-24-19-16(22)12-14(21)13-17(19)28-20(24)23-18(25)8-5-11-27-15-6-3-2-4-7-15/h2-4,6-7,12-13H,5,8-11H2,1H3/b23-20-
InChIKeyGWXYUUKJEMEBKH-ATJXCDBQSA-N
XLogP4.63
TPSA43.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.52
LogP ≤ 54.63
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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Frequently Asked Questions

What is the IUPAC name of N-[4,6-difluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-phenylsulfanylbutanamide?
The IUPAC name of N-[4,6-difluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-phenylsulfanylbutanamide (CID 25406071) is N-[4,6-difluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-phenylsulfanylbutanamide.
What is the SMILES notation for N-[4,6-difluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-phenylsulfanylbutanamide?
The canonical SMILES for N-[4,6-difluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-phenylsulfanylbutanamide is COCCn1/c(=N/C(=O)CCCSc2ccccc2)sc2cc(F)cc(F)c21.
What is the InChIKey of N-[4,6-difluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-phenylsulfanylbutanamide?
The InChIKey is GWXYUUKJEMEBKH-ATJXCDBQSA-N. The full InChI is InChI=1S/C20H20F2N2O2S2/c1-26-10-9-24-19-16(22)12-14(21)13-17(19)28-20(24)23-18(25)8-5-11-27-15-6-3-2-4-7-15/h2-4,6-7,12-13H,5,8-11H2,1H3/b23-20-.
What are the key properties of N-[4,6-difluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-phenylsulfanylbutanamide?
N-[4,6-difluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-phenylsulfanylbutanamide has a molecular weight of 422.52 g/mol, XLogP of 4.63, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4,6-difluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-phenylsulfanylbutanamide is sourced from PubChem (CID 25406071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).