N-[4,7-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(4-fluorophenyl)sulfonylbutanamide

C21H21Cl2FN2O4S2 — CID 25407403

IUPACN-[4,7-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(4-fluorophenyl)sulfonylbutanamide
SMILESCCOCCn1/c(=N/C(=O)CCCS(=O)(=O)c2ccc(F)cc2)sc2c(Cl)ccc(Cl)c21
InChIInChI=1S/C21H21Cl2FN2O4S2/c1-2-30-12-11-26-19-16(22)9-10-17(23)20(19)31-21(26)25-18(27)4-3-13-32(28,29)15-7-5-14(24)6-8-15/h5-10H,2-4,11-13H2,1H3/b25-21-
InChIKeyIGBXONKRLDQWTJ-DAFNUICNSA-N
MW519.45 g/mol
LogP4.87
Rot. Bonds9

About N-[4,7-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(4-fluorophenyl)sulfonylbutanamide

N-[4,7-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(4-fluorophenyl)sulfonylbutanamide (PubChem CID 25407403) has the molecular formula C21H21Cl2FN2O4S2 and a molecular weight of 519.45 g/mol. Its IUPAC name is N-[4,7-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(4-fluorophenyl)sulfonylbutanamide.

Molecular Properties

Compound NameN-[4,7-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(4-fluorophenyl)sulfonylbutanamide
PubChem CID25407403
Molecular FormulaC21H21Cl2FN2O4S2
Molecular Weight519.45 g/mol
Exact Mass518.03
IUPAC NameN-[4,7-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(4-fluorophenyl)sulfonylbutanamide
SMILESCCOCCn1/c(=N/C(=O)CCCS(=O)(=O)c2ccc(F)cc2)sc2c(Cl)ccc(Cl)c21
InChIInChI=1S/C21H21Cl2FN2O4S2/c1-2-30-12-11-26-19-16(22)9-10-17(23)20(19)31-21(26)25-18(27)4-3-13-32(28,29)15-7-5-14(24)6-8-15/h5-10H,2-4,11-13H2,1H3/b25-21-
InChIKeyIGBXONKRLDQWTJ-DAFNUICNSA-N
XLogP4.87
TPSA77.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.45
LogP ≤ 54.87
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

N-[4,7-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(4-methylphenyl)sulfonylbutanamide
CID 25407079
N-[4,7-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(4-fluorophenyl)acetamide
CID 42524758
4-(4-chlorophenyl)sulfonyl-N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]butanamide
CID 25407707
3-(benzenesulfonyl)-N-[7-chloro-3-(2-ethoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]propanamide
CID 42387905
N-[3-(2-ethoxyethyl)-6-methylsulfanyl-1,3-benzothiazol-2-ylidene]-4-(4-fluorophenyl)sulfonylbutanamide
CID 25407598
4-(benzenesulfonyl)-N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]butanamide
CID 25406920
4-(benzenesulfonyl)-N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]butanamide
CID 25406914
3-(benzenesulfonyl)-N-[4,7-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]propanamide
CID 42387914
N-(5-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-4-(4-fluorophenyl)sulfonylbutanamide
CID 41087476
N-(4,7-dimethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-4-(4-fluorophenyl)sulfonylbutanamide
CID 25407391
3-(benzenesulfonyl)-N-[3-(2-ethoxyethyl)-4,7-dimethyl-1,3-benzothiazol-2-ylidene]propanamide
CID 42387908
4-(benzenesulfonyl)-N-(7-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)butanamide
CID 41087126

Frequently Asked Questions

What is the IUPAC name of N-[4,7-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(4-fluorophenyl)sulfonylbutanamide?
The IUPAC name of N-[4,7-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(4-fluorophenyl)sulfonylbutanamide (CID 25407403) is N-[4,7-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(4-fluorophenyl)sulfonylbutanamide.
What is the SMILES notation for N-[4,7-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(4-fluorophenyl)sulfonylbutanamide?
The canonical SMILES for N-[4,7-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(4-fluorophenyl)sulfonylbutanamide is CCOCCn1/c(=N/C(=O)CCCS(=O)(=O)c2ccc(F)cc2)sc2c(Cl)ccc(Cl)c21.
What is the InChIKey of N-[4,7-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(4-fluorophenyl)sulfonylbutanamide?
The InChIKey is IGBXONKRLDQWTJ-DAFNUICNSA-N. The full InChI is InChI=1S/C21H21Cl2FN2O4S2/c1-2-30-12-11-26-19-16(22)9-10-17(23)20(19)31-21(26)25-18(27)4-3-13-32(28,29)15-7-5-14(24)6-8-15/h5-10H,2-4,11-13H2,1H3/b25-21-.
What are the key properties of N-[4,7-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(4-fluorophenyl)sulfonylbutanamide?
N-[4,7-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(4-fluorophenyl)sulfonylbutanamide has a molecular weight of 519.45 g/mol, XLogP of 4.87, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4,7-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(4-fluorophenyl)sulfonylbutanamide is sourced from PubChem (CID 25407403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).