N-[3-(2-ethoxyethyl)-6-methylsulfanyl-1,3-benzothiazol-2-ylidene]-4-(4-fluorophenyl)sulfonylbutanamide

C22H25FN2O4S3 — CID 25407598

IUPACN-[3-(2-ethoxyethyl)-6-methylsulfanyl-1,3-benzothiazol-2-ylidene]-4-(4-fluorophenyl)sulfonylbutanamide
SMILESCCOCCn1/c(=N/C(=O)CCCS(=O)(=O)c2ccc(F)cc2)sc2cc(SC)ccc21
InChIInChI=1S/C22H25FN2O4S3/c1-3-29-13-12-25-19-11-8-17(30-2)15-20(19)31-22(25)24-21(26)5-4-14-32(27,28)18-9-6-16(23)7-10-18/h6-11,15H,3-5,12-14H2,1-2H3/b24-22-
InChIKeyYSRVHPYZUWEYQM-GYHWCHFESA-N
MW496.65 g/mol
LogP4.28
Rot. Bonds10

About N-[3-(2-ethoxyethyl)-6-methylsulfanyl-1,3-benzothiazol-2-ylidene]-4-(4-fluorophenyl)sulfonylbutanamide

N-[3-(2-ethoxyethyl)-6-methylsulfanyl-1,3-benzothiazol-2-ylidene]-4-(4-fluorophenyl)sulfonylbutanamide (PubChem CID 25407598) has the molecular formula C22H25FN2O4S3 and a molecular weight of 496.65 g/mol. Its IUPAC name is N-[3-(2-ethoxyethyl)-6-methylsulfanyl-1,3-benzothiazol-2-ylidene]-4-(4-fluorophenyl)sulfonylbutanamide.

Molecular Properties

Compound NameN-[3-(2-ethoxyethyl)-6-methylsulfanyl-1,3-benzothiazol-2-ylidene]-4-(4-fluorophenyl)sulfonylbutanamide
PubChem CID25407598
Molecular FormulaC22H25FN2O4S3
Molecular Weight496.65 g/mol
Exact Mass496.10
IUPAC NameN-[3-(2-ethoxyethyl)-6-methylsulfanyl-1,3-benzothiazol-2-ylidene]-4-(4-fluorophenyl)sulfonylbutanamide
SMILESCCOCCn1/c(=N/C(=O)CCCS(=O)(=O)c2ccc(F)cc2)sc2cc(SC)ccc21
InChIInChI=1S/C22H25FN2O4S3/c1-3-29-13-12-25-19-11-8-17(30-2)15-20(19)31-22(25)24-21(26)5-4-14-32(27,28)18-9-6-16(23)7-10-18/h6-11,15H,3-5,12-14H2,1-2H3/b24-22-
InChIKeyYSRVHPYZUWEYQM-GYHWCHFESA-N
XLogP4.28
TPSA77.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.65
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-(4-fluorophenyl)sulfonyl-N-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]butanamide
CID 25407415
4-(4-chlorophenyl)sulfonyl-N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]butanamide
CID 25407707
N-(6-ethyl-3-methyl-1,3-benzothiazol-2-ylidene)-4-(4-fluorophenyl)sulfonylbutanamide
CID 40699846
N-[4,7-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(4-fluorophenyl)sulfonylbutanamide
CID 25407403
4-(4-methoxyphenyl)sulfonyl-N-(6-methylsulfanyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)butanamide
CID 41087465
4-(benzenesulfonyl)-N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]butanamide
CID 25406920
4-benzylsulfonyl-N-[3-(2-methoxyethyl)-6-methylsulfanyl-1,3-benzothiazol-2-ylidene]butanamide
CID 42558304
4-(benzenesulfonyl)-N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]butanamide
CID 25406914
N-(6-ethyl-3-propyl-1,3-benzothiazol-2-ylidene)-3-(4-fluorophenyl)sulfonylpropanamide
CID 43984184
N-[6-acetamido-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-3-(4-methoxyphenyl)sulfonylpropanamide
CID 25408098
4-(4-chlorophenyl)sulfonyl-N-[6-ethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]butanamide
CID 41087581
N-[3-(2-ethoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]butanamide
CID 5054221

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-ethoxyethyl)-6-methylsulfanyl-1,3-benzothiazol-2-ylidene]-4-(4-fluorophenyl)sulfonylbutanamide?
The IUPAC name of N-[3-(2-ethoxyethyl)-6-methylsulfanyl-1,3-benzothiazol-2-ylidene]-4-(4-fluorophenyl)sulfonylbutanamide (CID 25407598) is N-[3-(2-ethoxyethyl)-6-methylsulfanyl-1,3-benzothiazol-2-ylidene]-4-(4-fluorophenyl)sulfonylbutanamide.
What is the SMILES notation for N-[3-(2-ethoxyethyl)-6-methylsulfanyl-1,3-benzothiazol-2-ylidene]-4-(4-fluorophenyl)sulfonylbutanamide?
The canonical SMILES for N-[3-(2-ethoxyethyl)-6-methylsulfanyl-1,3-benzothiazol-2-ylidene]-4-(4-fluorophenyl)sulfonylbutanamide is CCOCCn1/c(=N/C(=O)CCCS(=O)(=O)c2ccc(F)cc2)sc2cc(SC)ccc21.
What is the InChIKey of N-[3-(2-ethoxyethyl)-6-methylsulfanyl-1,3-benzothiazol-2-ylidene]-4-(4-fluorophenyl)sulfonylbutanamide?
The InChIKey is YSRVHPYZUWEYQM-GYHWCHFESA-N. The full InChI is InChI=1S/C22H25FN2O4S3/c1-3-29-13-12-25-19-11-8-17(30-2)15-20(19)31-22(25)24-21(26)5-4-14-32(27,28)18-9-6-16(23)7-10-18/h6-11,15H,3-5,12-14H2,1-2H3/b24-22-.
What are the key properties of N-[3-(2-ethoxyethyl)-6-methylsulfanyl-1,3-benzothiazol-2-ylidene]-4-(4-fluorophenyl)sulfonylbutanamide?
N-[3-(2-ethoxyethyl)-6-methylsulfanyl-1,3-benzothiazol-2-ylidene]-4-(4-fluorophenyl)sulfonylbutanamide has a molecular weight of 496.65 g/mol, XLogP of 4.28, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-ethoxyethyl)-6-methylsulfanyl-1,3-benzothiazol-2-ylidene]-4-(4-fluorophenyl)sulfonylbutanamide is sourced from PubChem (CID 25407598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).