4-benzylsulfonyl-N-(3-ethyl-4,7-dimethoxy-1,3-benzothiazol-2-ylidene)butanamide

C22H26N2O5S2 — CID 42558212

IUPAC4-benzylsulfonyl-N-(3-ethyl-4,7-dimethoxy-1,3-benzothiazol-2-ylidene)butanamide
SMILESCCn1/c(=N/C(=O)CCCS(=O)(=O)Cc2ccccc2)sc2c(OC)ccc(OC)c21
InChIInChI=1S/C22H26N2O5S2/c1-4-24-20-17(28-2)12-13-18(29-3)21(20)30-22(24)23-19(25)11-8-14-31(26,27)15-16-9-6-5-7-10-16/h5-7,9-10,12-13H,4,8,11,14-15H2,1-3H3/b23-22-
InChIKeyBBRITHVZOMKNNW-FCQUAONHSA-N
MW462.59 g/mol
LogP3.56
Rot. Bonds9

About 4-benzylsulfonyl-N-(3-ethyl-4,7-dimethoxy-1,3-benzothiazol-2-ylidene)butanamide

4-benzylsulfonyl-N-(3-ethyl-4,7-dimethoxy-1,3-benzothiazol-2-ylidene)butanamide (PubChem CID 42558212) has the molecular formula C22H26N2O5S2 and a molecular weight of 462.59 g/mol. Its IUPAC name is 4-benzylsulfonyl-N-(3-ethyl-4,7-dimethoxy-1,3-benzothiazol-2-ylidene)butanamide.

Molecular Properties

Compound Name4-benzylsulfonyl-N-(3-ethyl-4,7-dimethoxy-1,3-benzothiazol-2-ylidene)butanamide
PubChem CID42558212
Molecular FormulaC22H26N2O5S2
Molecular Weight462.59 g/mol
Exact Mass462.13
IUPAC Name4-benzylsulfonyl-N-(3-ethyl-4,7-dimethoxy-1,3-benzothiazol-2-ylidene)butanamide
SMILESCCn1/c(=N/C(=O)CCCS(=O)(=O)Cc2ccccc2)sc2c(OC)ccc(OC)c21
InChIInChI=1S/C22H26N2O5S2/c1-4-24-20-17(28-2)12-13-18(29-3)21(20)30-22(24)23-19(25)11-8-14-31(26,27)15-16-9-6-5-7-10-16/h5-7,9-10,12-13H,4,8,11,14-15H2,1-3H3/b23-22-
InChIKeyBBRITHVZOMKNNW-FCQUAONHSA-N
XLogP3.56
TPSA86.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.59
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3-ethyl-4,7-dimethoxy-1,3-benzothiazol-2-ylidene)-2-phenylacetamide
CID 2151019
4-(benzenesulfonyl)-N-[4,7-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]butanamide
CID 25406860
4-[benzyl(methyl)sulfamoyl]-N-(3-ethyl-4,7-dimethoxy-1,3-benzothiazol-2-ylidene)benzamide
CID 4295379
2-(1,3-dioxoisoindol-2-yl)-N-(3-ethyl-4,7-dimethoxy-1,3-benzothiazol-2-ylidene)acetamide
CID 2150912
ethyl 2-(4-benzylsulfonylbutanoylimino)-3-ethyl-1,3-benzothiazole-6-carboxylate
CID 42558205
N-(3-ethyl-4,7-dimethoxy-1,3-benzothiazol-2-ylidene)-2-(4-methylsulfanylphenyl)acetamide
CID 42525058
4-benzylsulfonyl-N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)butanamide
CID 42558277
3-benzylsulfonyl-N-(4,7-dichloro-3-methyl-1,3-benzothiazol-2-ylidene)propanamide
CID 42523835
N-(4,7-dimethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-4-(4-fluorophenyl)sulfonylbutanamide
CID 25407391
4-(benzenesulfonamido)-N-(3-ethyl-4,7-dimethoxy-1,3-benzothiazol-2-ylidene)benzamide
CID 121043702
4-benzylsulfonyl-N-[3-(2-ethoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]butanamide
CID 42558299
3-benzylsulfonyl-N-[4-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]propanamide
CID 42523871

Frequently Asked Questions

What is the IUPAC name of 4-benzylsulfonyl-N-(3-ethyl-4,7-dimethoxy-1,3-benzothiazol-2-ylidene)butanamide?
The IUPAC name of 4-benzylsulfonyl-N-(3-ethyl-4,7-dimethoxy-1,3-benzothiazol-2-ylidene)butanamide (CID 42558212) is 4-benzylsulfonyl-N-(3-ethyl-4,7-dimethoxy-1,3-benzothiazol-2-ylidene)butanamide.
What is the SMILES notation for 4-benzylsulfonyl-N-(3-ethyl-4,7-dimethoxy-1,3-benzothiazol-2-ylidene)butanamide?
The canonical SMILES for 4-benzylsulfonyl-N-(3-ethyl-4,7-dimethoxy-1,3-benzothiazol-2-ylidene)butanamide is CCn1/c(=N/C(=O)CCCS(=O)(=O)Cc2ccccc2)sc2c(OC)ccc(OC)c21.
What is the InChIKey of 4-benzylsulfonyl-N-(3-ethyl-4,7-dimethoxy-1,3-benzothiazol-2-ylidene)butanamide?
The InChIKey is BBRITHVZOMKNNW-FCQUAONHSA-N. The full InChI is InChI=1S/C22H26N2O5S2/c1-4-24-20-17(28-2)12-13-18(29-3)21(20)30-22(24)23-19(25)11-8-14-31(26,27)15-16-9-6-5-7-10-16/h5-7,9-10,12-13H,4,8,11,14-15H2,1-3H3/b23-22-.
What are the key properties of 4-benzylsulfonyl-N-(3-ethyl-4,7-dimethoxy-1,3-benzothiazol-2-ylidene)butanamide?
4-benzylsulfonyl-N-(3-ethyl-4,7-dimethoxy-1,3-benzothiazol-2-ylidene)butanamide has a molecular weight of 462.59 g/mol, XLogP of 3.56, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzylsulfonyl-N-(3-ethyl-4,7-dimethoxy-1,3-benzothiazol-2-ylidene)butanamide is sourced from PubChem (CID 42558212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).