4-benzylsulfonyl-N-(3-methyl-6-methylsulfanyl-1,3-benzothiazol-2-ylidene)butanamide

C20H22N2O3S3 — CID 42558301

IUPAC4-benzylsulfonyl-N-(3-methyl-6-methylsulfanyl-1,3-benzothiazol-2-ylidene)butanamide
SMILESCSc1ccc2c(c1)s/c(=N\C(=O)CCCS(=O)(=O)Cc1ccccc1)n2C
InChIInChI=1S/C20H22N2O3S3/c1-22-17-11-10-16(26-2)13-18(17)27-20(22)21-19(23)9-6-12-28(24,25)14-15-7-4-3-5-8-15/h3-5,7-8,10-11,13H,6,9,12,14H2,1-2H3/b21-20-
InChIKeyXOPXUVCZWRYIMG-MRCUWXFGSA-N
MW434.61 g/mol
LogP3.78
Rot. Bonds7

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

4-benzylsulfonyl-N-(3-methyl-6-methylsulfanyl-1,3-benzothiazol-2-ylidene)butanamide (PubChem CID 42558301) has the molecular formula C20H22N2O3S3 and a molecular weight of 434.61 g/mol. Its IUPAC name is 4-benzylsulfonyl-N-(3-methyl-6-methylsulfanyl-1,3-benzothiazol-2-ylidene)butanamide.

Molecular Properties

Compound Name4-benzylsulfonyl-N-(3-methyl-6-methylsulfanyl-1,3-benzothiazol-2-ylidene)butanamide
PubChem CID42558301
Molecular FormulaC20H22N2O3S3
Molecular Weight434.61 g/mol
Exact Mass434.08
IUPAC Name4-benzylsulfonyl-N-(3-methyl-6-methylsulfanyl-1,3-benzothiazol-2-ylidene)butanamide
SMILESCSc1ccc2c(c1)s/c(=N\C(=O)CCCS(=O)(=O)Cc1ccccc1)n2C
InChIInChI=1S/C20H22N2O3S3/c1-22-17-11-10-16(26-2)13-18(17)27-20(22)21-19(23)9-6-12-28(24,25)14-15-7-4-3-5-8-15/h3-5,7-8,10-11,13H,6,9,12,14H2,1-2H3/b21-20-
InChIKeyXOPXUVCZWRYIMG-MRCUWXFGSA-N
XLogP3.78
TPSA68.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.61
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-benzylsulfonyl-N-[3-(2-methoxyethyl)-6-methylsulfanyl-1,3-benzothiazol-2-ylidene]butanamide
CID 42558304
3-benzylsulfonyl-N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)propanamide
CID 42523810
4-benzylsulfonyl-N-[6-chloro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]butanamide
CID 42558307
ethyl 2-(4-benzylsulfonylbutanoylimino)-3-ethyl-1,3-benzothiazole-6-carboxylate
CID 42558205
4-benzylsulfonyl-N-[3-(2-ethoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]butanamide
CID 42558299
4-benzylsulfonyl-N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)butanamide
CID 42558277
4-benzylsulfanyl-N-[3-(2-methoxyethyl)-6-methylsulfanyl-1,3-benzothiazol-2-ylidene]butanamide
CID 42523658
3-(4-methoxyphenyl)sulfanyl-N-(3-methyl-6-methylsulfanyl-1,3-benzothiazol-2-ylidene)propanamide
CID 25318213
4-benzylsulfanyl-N-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)butanamide
CID 42523559
4-benzylsulfanyl-N-(6-methylsulfanyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)butanamide
CID 121055376
(NZ)-N-(3-methyl-6-methylsulfanyl-1,3-benzothiazol-2-ylidene)benzenesulfonamide
CID 16937128
3-(benzenesulfonyl)-N-(6-ethyl-3-methyl-1,3-benzothiazol-2-ylidene)propanamide
CID 7519470

Frequently Asked Questions

What is the IUPAC name of 4-benzylsulfonyl-N-(3-methyl-6-methylsulfanyl-1,3-benzothiazol-2-ylidene)butanamide?
The IUPAC name of 4-benzylsulfonyl-N-(3-methyl-6-methylsulfanyl-1,3-benzothiazol-2-ylidene)butanamide (CID 42558301) is 4-benzylsulfonyl-N-(3-methyl-6-methylsulfanyl-1,3-benzothiazol-2-ylidene)butanamide.
What is the SMILES notation for 4-benzylsulfonyl-N-(3-methyl-6-methylsulfanyl-1,3-benzothiazol-2-ylidene)butanamide?
The canonical SMILES for 4-benzylsulfonyl-N-(3-methyl-6-methylsulfanyl-1,3-benzothiazol-2-ylidene)butanamide is CSc1ccc2c(c1)s/c(=N\C(=O)CCCS(=O)(=O)Cc1ccccc1)n2C.
What is the InChIKey of 4-benzylsulfonyl-N-(3-methyl-6-methylsulfanyl-1,3-benzothiazol-2-ylidene)butanamide?
The InChIKey is XOPXUVCZWRYIMG-MRCUWXFGSA-N. The full InChI is InChI=1S/C20H22N2O3S3/c1-22-17-11-10-16(26-2)13-18(17)27-20(22)21-19(23)9-6-12-28(24,25)14-15-7-4-3-5-8-15/h3-5,7-8,10-11,13H,6,9,12,14H2,1-2H3/b21-20-.
What are the key properties of 4-benzylsulfonyl-N-(3-methyl-6-methylsulfanyl-1,3-benzothiazol-2-ylidene)butanamide?
4-benzylsulfonyl-N-(3-methyl-6-methylsulfanyl-1,3-benzothiazol-2-ylidene)butanamide has a molecular weight of 434.61 g/mol, XLogP of 3.78, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzylsulfonyl-N-(3-methyl-6-methylsulfanyl-1,3-benzothiazol-2-ylidene)butanamide is sourced from PubChem (CID 42558301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).