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

C21H23FN2O4S2 — CID 25406914

IUPAC4-(benzenesulfonyl)-N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]butanamide
SMILESCCOCCn1/c(=N/C(=O)CCCS(=O)(=O)c2ccccc2)sc2cccc(F)c21
InChIInChI=1S/C21H23FN2O4S2/c1-2-28-14-13-24-20-17(22)10-6-11-18(20)29-21(24)23-19(25)12-7-15-30(26,27)16-8-4-3-5-9-16/h3-6,8-11H,2,7,12-15H2,1H3/b23-21-
InChIKeyUADNGHPCMLUVFX-LNVKXUELSA-N
MW450.56 g/mol
LogP3.56
Rot. Bonds9

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

4-(benzenesulfonyl)-N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]butanamide (PubChem CID 25406914) has the molecular formula C21H23FN2O4S2 and a molecular weight of 450.56 g/mol. Its IUPAC name is 4-(benzenesulfonyl)-N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]butanamide.

Molecular Properties

Compound Name4-(benzenesulfonyl)-N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]butanamide
PubChem CID25406914
Molecular FormulaC21H23FN2O4S2
Molecular Weight450.56 g/mol
Exact Mass450.11
IUPAC Name4-(benzenesulfonyl)-N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]butanamide
SMILESCCOCCn1/c(=N/C(=O)CCCS(=O)(=O)c2ccccc2)sc2cccc(F)c21
InChIInChI=1S/C21H23FN2O4S2/c1-2-28-14-13-24-20-17(22)10-6-11-18(20)29-21(24)23-19(25)12-7-15-30(26,27)16-8-4-3-5-9-16/h3-6,8-11H,2,7,12-15H2,1H3/b23-21-
InChIKeyUADNGHPCMLUVFX-LNVKXUELSA-N
XLogP3.56
TPSA77.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.56
LogP ≤ 53.56
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-(benzenesulfonyl)-N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]butanamide
CID 25406920
methyl 2-[2-[4-(benzenesulfonyl)butanoylimino]-4-fluoro-1,3-benzothiazol-3-yl]acetate
CID 25406937
4-(4-chlorophenyl)sulfonyl-N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]butanamide
CID 25407707
3-(benzenesulfonyl)-N-[3-(2-ethoxyethyl)-4,7-dimethyl-1,3-benzothiazol-2-ylidene]propanamide
CID 42387908
3-(benzenesulfonyl)-N-(4-ethoxy-3-propyl-1,3-benzothiazol-2-ylidene)propanamide
CID 41001584
N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]-2,2-diphenylacetamide
CID 5055627
3-benzylsulfonyl-N-[4-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]propanamide
CID 42523871
N-[4,7-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(4-fluorophenyl)sulfonylbutanamide
CID 25407403
N-(4-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-(4-methylphenyl)sulfonylbutanamide
CID 41087273
N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]-4-phenylbenzamide
CID 4069887
N-(4-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-(4-methoxyphenyl)sulfonylbutanamide
CID 41087397
3-(benzenesulfonyl)-N-[7-chloro-3-(2-ethoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]propanamide
CID 42387905

Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonyl)-N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]butanamide?
The IUPAC name of 4-(benzenesulfonyl)-N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]butanamide (CID 25406914) is 4-(benzenesulfonyl)-N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]butanamide.
What is the SMILES notation for 4-(benzenesulfonyl)-N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]butanamide?
The canonical SMILES for 4-(benzenesulfonyl)-N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]butanamide is CCOCCn1/c(=N/C(=O)CCCS(=O)(=O)c2ccccc2)sc2cccc(F)c21.
What is the InChIKey of 4-(benzenesulfonyl)-N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]butanamide?
The InChIKey is UADNGHPCMLUVFX-LNVKXUELSA-N. The full InChI is InChI=1S/C21H23FN2O4S2/c1-2-28-14-13-24-20-17(22)10-6-11-18(20)29-21(24)23-19(25)12-7-15-30(26,27)16-8-4-3-5-9-16/h3-6,8-11H,2,7,12-15H2,1H3/b23-21-.
What are the key properties of 4-(benzenesulfonyl)-N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]butanamide?
4-(benzenesulfonyl)-N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]butanamide has a molecular weight of 450.56 g/mol, XLogP of 3.56, 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-fluoro-1,3-benzothiazol-2-ylidene]butanamide is sourced from PubChem (CID 25406914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).