4-benzylsulfonyl-N-[3-(2-methoxyethyl)-6-methylsulfanyl-1,3-benzothiazol-2-ylidene]butanamide

C22H26N2O4S3 — CID 42558304

IUPAC4-benzylsulfonyl-N-[3-(2-methoxyethyl)-6-methylsulfanyl-1,3-benzothiazol-2-ylidene]butanamide
SMILESCOCCn1/c(=N/C(=O)CCCS(=O)(=O)Cc2ccccc2)sc2cc(SC)ccc21
InChIInChI=1S/C22H26N2O4S3/c1-28-13-12-24-19-11-10-18(29-2)15-20(19)30-22(24)23-21(25)9-6-14-31(26,27)16-17-7-4-3-5-8-17/h3-5,7-8,10-11,15H,6,9,12-14,16H2,1-2H3/b23-22-
InChIKeyQUTCBIDCFGJEFO-FCQUAONHSA-N
MW478.66 g/mol
LogP3.89
Rot. Bonds10

About 4-benzylsulfonyl-N-[3-(2-methoxyethyl)-6-methylsulfanyl-1,3-benzothiazol-2-ylidene]butanamide

4-benzylsulfonyl-N-[3-(2-methoxyethyl)-6-methylsulfanyl-1,3-benzothiazol-2-ylidene]butanamide (PubChem CID 42558304) has the molecular formula C22H26N2O4S3 and a molecular weight of 478.66 g/mol. Its IUPAC name is 4-benzylsulfonyl-N-[3-(2-methoxyethyl)-6-methylsulfanyl-1,3-benzothiazol-2-ylidene]butanamide.

Molecular Properties

Compound Name4-benzylsulfonyl-N-[3-(2-methoxyethyl)-6-methylsulfanyl-1,3-benzothiazol-2-ylidene]butanamide
PubChem CID42558304
Molecular FormulaC22H26N2O4S3
Molecular Weight478.66 g/mol
Exact Mass478.11
IUPAC Name4-benzylsulfonyl-N-[3-(2-methoxyethyl)-6-methylsulfanyl-1,3-benzothiazol-2-ylidene]butanamide
SMILESCOCCn1/c(=N/C(=O)CCCS(=O)(=O)Cc2ccccc2)sc2cc(SC)ccc21
InChIInChI=1S/C22H26N2O4S3/c1-28-13-12-24-19-11-10-18(29-2)15-20(19)30-22(24)23-21(25)9-6-14-31(26,27)16-17-7-4-3-5-8-17/h3-5,7-8,10-11,15H,6,9,12-14,16H2,1-2H3/b23-22-
InChIKeyQUTCBIDCFGJEFO-FCQUAONHSA-N
XLogP3.89
TPSA77.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.66
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-benzylsulfonyl-N-(3-methyl-6-methylsulfanyl-1,3-benzothiazol-2-ylidene)butanamide
CID 42558301
4-benzylsulfanyl-N-[3-(2-methoxyethyl)-6-methylsulfanyl-1,3-benzothiazol-2-ylidene]butanamide
CID 42523658
3-benzylsulfonyl-N-[3-(2-methoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]propanamide
CID 42523855
4-benzylsulfonyl-N-[6-chloro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]butanamide
CID 42558307
4-benzylsulfonyl-N-[3-(2-ethoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]butanamide
CID 42558299
2-(4-chlorophenyl)-N-[3-(2-methoxyethyl)-6-methylsulfanyl-1,3-benzothiazol-2-ylidene]acetamide
CID 16912387
3-benzylsulfonyl-N-[4-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]propanamide
CID 42523871
N-[3-(2-methoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]-3-phenylpropanamide
CID 4227838
N-[3-(2-ethoxyethyl)-6-methylsulfanyl-1,3-benzothiazol-2-ylidene]-4-(4-fluorophenyl)sulfonylbutanamide
CID 25407598
N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-phenylsulfanylbutanamide
CID 25406021
ethyl 2-(4-benzylsulfonylbutanoylimino)-3-ethyl-1,3-benzothiazole-6-carboxylate
CID 42558205
N-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(4-methylsulfanylphenyl)acetamide
CID 42525068

Frequently Asked Questions

What is the IUPAC name of 4-benzylsulfonyl-N-[3-(2-methoxyethyl)-6-methylsulfanyl-1,3-benzothiazol-2-ylidene]butanamide?
The IUPAC name of 4-benzylsulfonyl-N-[3-(2-methoxyethyl)-6-methylsulfanyl-1,3-benzothiazol-2-ylidene]butanamide (CID 42558304) is 4-benzylsulfonyl-N-[3-(2-methoxyethyl)-6-methylsulfanyl-1,3-benzothiazol-2-ylidene]butanamide.
What is the SMILES notation for 4-benzylsulfonyl-N-[3-(2-methoxyethyl)-6-methylsulfanyl-1,3-benzothiazol-2-ylidene]butanamide?
The canonical SMILES for 4-benzylsulfonyl-N-[3-(2-methoxyethyl)-6-methylsulfanyl-1,3-benzothiazol-2-ylidene]butanamide is COCCn1/c(=N/C(=O)CCCS(=O)(=O)Cc2ccccc2)sc2cc(SC)ccc21.
What is the InChIKey of 4-benzylsulfonyl-N-[3-(2-methoxyethyl)-6-methylsulfanyl-1,3-benzothiazol-2-ylidene]butanamide?
The InChIKey is QUTCBIDCFGJEFO-FCQUAONHSA-N. The full InChI is InChI=1S/C22H26N2O4S3/c1-28-13-12-24-19-11-10-18(29-2)15-20(19)30-22(24)23-21(25)9-6-14-31(26,27)16-17-7-4-3-5-8-17/h3-5,7-8,10-11,15H,6,9,12-14,16H2,1-2H3/b23-22-.
What are the key properties of 4-benzylsulfonyl-N-[3-(2-methoxyethyl)-6-methylsulfanyl-1,3-benzothiazol-2-ylidene]butanamide?
4-benzylsulfonyl-N-[3-(2-methoxyethyl)-6-methylsulfanyl-1,3-benzothiazol-2-ylidene]butanamide has a molecular weight of 478.66 g/mol, XLogP of 3.89, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzylsulfonyl-N-[3-(2-methoxyethyl)-6-methylsulfanyl-1,3-benzothiazol-2-ylidene]butanamide is sourced from PubChem (CID 42558304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).