4-benzylsulfonyl-N-[3-(2-ethoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]butanamide

C24H30N2O4S2 — CID 42558299

IUPAC4-benzylsulfonyl-N-[3-(2-ethoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]butanamide
SMILESCCOCCn1/c(=N/C(=O)CCCS(=O)(=O)Cc2ccccc2)sc2cc(C)c(C)cc21
InChIInChI=1S/C24H30N2O4S2/c1-4-30-13-12-26-21-15-18(2)19(3)16-22(21)31-24(26)25-23(27)11-8-14-32(28,29)17-20-9-6-5-7-10-20/h5-7,9-10,15-16H,4,8,11-14,17H2,1-3H3/b25-24-
InChIKeyXCMVSYIVPSADJA-IZHYLOQSSA-N
MW474.65 g/mol
LogP4.18
Rot. Bonds10

About 4-benzylsulfonyl-N-[3-(2-ethoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]butanamide

4-benzylsulfonyl-N-[3-(2-ethoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]butanamide (PubChem CID 42558299) has the molecular formula C24H30N2O4S2 and a molecular weight of 474.65 g/mol. Its IUPAC name is 4-benzylsulfonyl-N-[3-(2-ethoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]butanamide.

Molecular Properties

Compound Name4-benzylsulfonyl-N-[3-(2-ethoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]butanamide
PubChem CID42558299
Molecular FormulaC24H30N2O4S2
Molecular Weight474.65 g/mol
Exact Mass474.16
IUPAC Name4-benzylsulfonyl-N-[3-(2-ethoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]butanamide
SMILESCCOCCn1/c(=N/C(=O)CCCS(=O)(=O)Cc2ccccc2)sc2cc(C)c(C)cc21
InChIInChI=1S/C24H30N2O4S2/c1-4-30-13-12-26-21-15-18(2)19(3)16-22(21)31-24(26)25-23(27)11-8-14-32(28,29)17-20-9-6-5-7-10-20/h5-7,9-10,15-16H,4,8,11-14,17H2,1-3H3/b25-24-
InChIKeyXCMVSYIVPSADJA-IZHYLOQSSA-N
XLogP4.18
TPSA77.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.65
LogP ≤ 54.18
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

4-benzylsulfonyl-N-[3-(2-methoxyethyl)-6-methylsulfanyl-1,3-benzothiazol-2-ylidene]butanamide
CID 42558304
2-benzylsulfonyl-N-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)acetamide
CID 42523791
ethyl 2-(4-benzylsulfonylbutanoylimino)-3-ethyl-1,3-benzothiazole-6-carboxylate
CID 42558205
4-benzylsulfonyl-N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)butanamide
CID 42558277
4-benzylsulfanyl-N-[6-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]butanamide
CID 42523593
3-(benzenesulfonyl)-N-(5,6-dimethyl-3-propyl-1,3-benzothiazol-2-ylidene)propanamide
CID 40697651
4-benzylsulfonyl-N-[6-chloro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]butanamide
CID 42558307
3-benzylsulfonyl-N-[3-(2-methoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]propanamide
CID 42523855
4-benzylsulfanyl-N-[3-(2-ethoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]butanamide
CID 121055339
4-benzylsulfonyl-N-(3-methyl-6-methylsulfanyl-1,3-benzothiazol-2-ylidene)butanamide
CID 42558301
N-(5,6-dimethyl-3-propyl-1,3-benzothiazol-2-ylidene)-2-phenylacetamide
CID 41048124
2-benzylsulfonyl-N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]acetamide
CID 42523730

Frequently Asked Questions

What is the IUPAC name of 4-benzylsulfonyl-N-[3-(2-ethoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]butanamide?
The IUPAC name of 4-benzylsulfonyl-N-[3-(2-ethoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]butanamide (CID 42558299) is 4-benzylsulfonyl-N-[3-(2-ethoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]butanamide.
What is the SMILES notation for 4-benzylsulfonyl-N-[3-(2-ethoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]butanamide?
The canonical SMILES for 4-benzylsulfonyl-N-[3-(2-ethoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]butanamide is CCOCCn1/c(=N/C(=O)CCCS(=O)(=O)Cc2ccccc2)sc2cc(C)c(C)cc21.
What is the InChIKey of 4-benzylsulfonyl-N-[3-(2-ethoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]butanamide?
The InChIKey is XCMVSYIVPSADJA-IZHYLOQSSA-N. The full InChI is InChI=1S/C24H30N2O4S2/c1-4-30-13-12-26-21-15-18(2)19(3)16-22(21)31-24(26)25-23(27)11-8-14-32(28,29)17-20-9-6-5-7-10-20/h5-7,9-10,15-16H,4,8,11-14,17H2,1-3H3/b25-24-.
What are the key properties of 4-benzylsulfonyl-N-[3-(2-ethoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]butanamide?
4-benzylsulfonyl-N-[3-(2-ethoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]butanamide has a molecular weight of 474.65 g/mol, XLogP of 4.18, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzylsulfonyl-N-[3-(2-ethoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]butanamide is sourced from PubChem (CID 42558299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).