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

C21H22F2N2O4S2 — CID 25406920

IUPAC4-(benzenesulfonyl)-N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]butanamide
SMILESCCOCCn1/c(=N/C(=O)CCCS(=O)(=O)c2ccccc2)sc2cc(F)cc(F)c21
InChIInChI=1S/C21H22F2N2O4S2/c1-2-29-11-10-25-20-17(23)13-15(22)14-18(20)30-21(25)24-19(26)9-6-12-31(27,28)16-7-4-3-5-8-16/h3-5,7-8,13-14H,2,6,9-12H2,1H3/b24-21-
InChIKeyZGWJBFACFOOUIX-FLFQWRMESA-N
MW468.55 g/mol
LogP3.70
Rot. Bonds9

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

4-(benzenesulfonyl)-N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]butanamide (PubChem CID 25406920) has the molecular formula C21H22F2N2O4S2 and a molecular weight of 468.55 g/mol. Its IUPAC name is 4-(benzenesulfonyl)-N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]butanamide.

Molecular Properties

Compound Name4-(benzenesulfonyl)-N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]butanamide
PubChem CID25406920
Molecular FormulaC21H22F2N2O4S2
Molecular Weight468.55 g/mol
Exact Mass468.10
IUPAC Name4-(benzenesulfonyl)-N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]butanamide
SMILESCCOCCn1/c(=N/C(=O)CCCS(=O)(=O)c2ccccc2)sc2cc(F)cc(F)c21
InChIInChI=1S/C21H22F2N2O4S2/c1-2-29-11-10-25-20-17(23)13-15(22)14-18(20)30-21(25)24-19(26)9-6-12-31(27,28)16-7-4-3-5-8-16/h3-5,7-8,13-14H,2,6,9-12H2,1H3/b24-21-
InChIKeyZGWJBFACFOOUIX-FLFQWRMESA-N
XLogP3.70
TPSA77.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.55
LogP ≤ 53.70
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

4-(4-chlorophenyl)sulfonyl-N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]butanamide
CID 25407707
4-(benzenesulfonyl)-N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]butanamide
CID 25406914
N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]-3-phenoxypropanamide
CID 5084718
N-[4,6-difluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(4-methoxyphenyl)sulfonylbutanamide
CID 25407261
2-benzylsulfonyl-N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]acetamide
CID 42523730
ethyl 2-[4,6-difluoro-2-[4-(4-methoxyphenyl)sulfonylbutanoylimino]-1,3-benzothiazol-3-yl]acetate
CID 25407279
N-[4,6-difluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-(4-methoxyphenyl)sulfonylpropanamide
CID 18586276
N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]-2-naphthalen-1-ylacetamide
CID 3430387
N-[4,7-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(4-fluorophenyl)sulfonylbutanamide
CID 25407403
N-[3-(2-ethoxyethyl)-6-methylsulfanyl-1,3-benzothiazol-2-ylidene]-4-(4-fluorophenyl)sulfonylbutanamide
CID 25407598
(E)-N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]-3-phenylprop-2-enamide
CID 40927847
N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]-3-phenylprop-2-enamide
CID 3654209

Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonyl)-N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]butanamide?
The IUPAC name of 4-(benzenesulfonyl)-N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]butanamide (CID 25406920) is 4-(benzenesulfonyl)-N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]butanamide.
What is the SMILES notation for 4-(benzenesulfonyl)-N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]butanamide?
The canonical SMILES for 4-(benzenesulfonyl)-N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]butanamide is CCOCCn1/c(=N/C(=O)CCCS(=O)(=O)c2ccccc2)sc2cc(F)cc(F)c21.
What is the InChIKey of 4-(benzenesulfonyl)-N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]butanamide?
The InChIKey is ZGWJBFACFOOUIX-FLFQWRMESA-N. The full InChI is InChI=1S/C21H22F2N2O4S2/c1-2-29-11-10-25-20-17(23)13-15(22)14-18(20)30-21(25)24-19(26)9-6-12-31(27,28)16-7-4-3-5-8-16/h3-5,7-8,13-14H,2,6,9-12H2,1H3/b24-21-.
What are the key properties of 4-(benzenesulfonyl)-N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]butanamide?
4-(benzenesulfonyl)-N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]butanamide has a molecular weight of 468.55 g/mol, XLogP of 3.70, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonyl)-N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]butanamide is sourced from PubChem (CID 25406920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).