2-benzylsulfonyl-N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]acetamide

C20H20F2N2O4S2 — CID 42523730

IUPAC2-benzylsulfonyl-N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]acetamide
SMILESCCOCCn1/c(=N/C(=O)CS(=O)(=O)Cc2ccccc2)sc2cc(F)cc(F)c21
InChIInChI=1S/C20H20F2N2O4S2/c1-2-28-9-8-24-19-16(22)10-15(21)11-17(19)29-20(24)23-18(25)13-30(26,27)12-14-6-4-3-5-7-14/h3-7,10-11H,2,8-9,12-13H2,1H3/b23-20-
InChIKeyIHTNTPWJDBIBHL-ATJXCDBQSA-N
MW454.52 g/mol
LogP3.06
Rot. Bonds8

About 2-benzylsulfonyl-N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]acetamide

2-benzylsulfonyl-N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]acetamide (PubChem CID 42523730) has the molecular formula C20H20F2N2O4S2 and a molecular weight of 454.52 g/mol. Its IUPAC name is 2-benzylsulfonyl-N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]acetamide.

Molecular Properties

Compound Name2-benzylsulfonyl-N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]acetamide
PubChem CID42523730
Molecular FormulaC20H20F2N2O4S2
Molecular Weight454.52 g/mol
Exact Mass454.08
IUPAC Name2-benzylsulfonyl-N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]acetamide
SMILESCCOCCn1/c(=N/C(=O)CS(=O)(=O)Cc2ccccc2)sc2cc(F)cc(F)c21
InChIInChI=1S/C20H20F2N2O4S2/c1-2-28-9-8-24-19-16(22)10-15(21)11-17(19)29-20(24)23-18(25)13-30(26,27)12-14-6-4-3-5-7-14/h3-7,10-11H,2,8-9,12-13H2,1H3/b23-20-
InChIKeyIHTNTPWJDBIBHL-ATJXCDBQSA-N
XLogP3.06
TPSA77.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.52
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[2-(2-benzylsulfonylacetyl)imino-4,6-difluoro-1,3-benzothiazol-3-yl]acetate
CID 42523740
4-(benzenesulfonyl)-N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]butanamide
CID 25406920
N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]-3-phenoxypropanamide
CID 5084718
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]-2-naphthalen-1-ylacetamide
CID 3430387
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]-3-phenylprop-2-enamide
CID 3654209
(E)-N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]-3-phenylprop-2-enamide
CID 40927847
4-(4-chlorophenyl)sulfonyl-N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]butanamide
CID 25407707
N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]thiophene-2-carboxamide
CID 4594721
N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]-2-phenylacetamide
CID 4109963
N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]-3-[(4-fluorophenyl)sulfonylamino]benzamide
CID 121042120

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfonyl-N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]acetamide?
The IUPAC name of 2-benzylsulfonyl-N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]acetamide (CID 42523730) is 2-benzylsulfonyl-N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]acetamide.
What is the SMILES notation for 2-benzylsulfonyl-N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]acetamide?
The canonical SMILES for 2-benzylsulfonyl-N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]acetamide is CCOCCn1/c(=N/C(=O)CS(=O)(=O)Cc2ccccc2)sc2cc(F)cc(F)c21.
What is the InChIKey of 2-benzylsulfonyl-N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]acetamide?
The InChIKey is IHTNTPWJDBIBHL-ATJXCDBQSA-N. The full InChI is InChI=1S/C20H20F2N2O4S2/c1-2-28-9-8-24-19-16(22)10-15(21)11-17(19)29-20(24)23-18(25)13-30(26,27)12-14-6-4-3-5-7-14/h3-7,10-11H,2,8-9,12-13H2,1H3/b23-20-.
What are the key properties of 2-benzylsulfonyl-N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]acetamide?
2-benzylsulfonyl-N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]acetamide has a molecular weight of 454.52 g/mol, XLogP of 3.06, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfonyl-N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]acetamide is sourced from PubChem (CID 42523730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).