3-(benzenesulfonyl)-N-[3-(2-ethoxyethyl)-4,7-dimethyl-1,3-benzothiazol-2-ylidene]propanamide

C22H26N2O4S2 — CID 42387908

IUPAC3-(benzenesulfonyl)-N-[3-(2-ethoxyethyl)-4,7-dimethyl-1,3-benzothiazol-2-ylidene]propanamide
SMILESCCOCCn1/c(=N/C(=O)CCS(=O)(=O)c2ccccc2)sc2c(C)ccc(C)c21
InChIInChI=1S/C22H26N2O4S2/c1-4-28-14-13-24-20-16(2)10-11-17(3)21(20)29-22(24)23-19(25)12-15-30(26,27)18-8-6-5-7-9-18/h5-11H,4,12-15H2,1-3H3/b23-22-
InChIKeyQYJDBSLLZSXYSD-FCQUAONHSA-N
MW446.59 g/mol
LogP3.65
Rot. Bonds8

About 3-(benzenesulfonyl)-N-[3-(2-ethoxyethyl)-4,7-dimethyl-1,3-benzothiazol-2-ylidene]propanamide

3-(benzenesulfonyl)-N-[3-(2-ethoxyethyl)-4,7-dimethyl-1,3-benzothiazol-2-ylidene]propanamide (PubChem CID 42387908) has the molecular formula C22H26N2O4S2 and a molecular weight of 446.59 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-N-[3-(2-ethoxyethyl)-4,7-dimethyl-1,3-benzothiazol-2-ylidene]propanamide.

Molecular Properties

Compound Name3-(benzenesulfonyl)-N-[3-(2-ethoxyethyl)-4,7-dimethyl-1,3-benzothiazol-2-ylidene]propanamide
PubChem CID42387908
Molecular FormulaC22H26N2O4S2
Molecular Weight446.59 g/mol
Exact Mass446.13
IUPAC Name3-(benzenesulfonyl)-N-[3-(2-ethoxyethyl)-4,7-dimethyl-1,3-benzothiazol-2-ylidene]propanamide
SMILESCCOCCn1/c(=N/C(=O)CCS(=O)(=O)c2ccccc2)sc2c(C)ccc(C)c21
InChIInChI=1S/C22H26N2O4S2/c1-4-28-14-13-24-20-16(2)10-11-17(3)21(20)29-22(24)23-19(25)12-15-30(26,27)18-8-6-5-7-9-18/h5-11H,4,12-15H2,1-3H3/b23-22-
InChIKeyQYJDBSLLZSXYSD-FCQUAONHSA-N
XLogP3.65
TPSA77.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.59
LogP ≤ 53.65
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

3-(benzenesulfonyl)-N-[7-chloro-3-(2-ethoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]propanamide
CID 42387905
3-(benzenesulfonyl)-N-[3-(2-ethoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]propanamide
CID 42387912
3-(benzenesulfonyl)-N-(7-chloro-3-ethyl-4-methyl-1,3-benzothiazol-2-ylidene)propanamide
CID 42387871
N-(3-ethyl-4,7-dimethyl-1,3-benzothiazol-2-ylidene)-3-(4-methylphenyl)sulfonylpropanamide
CID 7519891
4-(benzenesulfonyl)-N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]butanamide
CID 25406914
3-(benzenesulfonyl)-N-[4,7-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]propanamide
CID 42387914
4-(benzenesulfonyl)-N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]butanamide
CID 25406920
N-[4,7-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(4-methylphenyl)sulfonylbutanamide
CID 25407079
3-(benzenesulfonyl)-N-(4-ethoxy-3-propyl-1,3-benzothiazol-2-ylidene)propanamide
CID 41001584
ethyl 2-[2-[3-(benzenesulfonyl)propanoylimino]-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate
CID 42387901
N-[4,7-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(4-fluorophenyl)sulfonylbutanamide
CID 25407403
N-[3-(2-ethoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]-2-phenoxyacetamide
CID 7153408

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-N-[3-(2-ethoxyethyl)-4,7-dimethyl-1,3-benzothiazol-2-ylidene]propanamide?
The IUPAC name of 3-(benzenesulfonyl)-N-[3-(2-ethoxyethyl)-4,7-dimethyl-1,3-benzothiazol-2-ylidene]propanamide (CID 42387908) is 3-(benzenesulfonyl)-N-[3-(2-ethoxyethyl)-4,7-dimethyl-1,3-benzothiazol-2-ylidene]propanamide.
What is the SMILES notation for 3-(benzenesulfonyl)-N-[3-(2-ethoxyethyl)-4,7-dimethyl-1,3-benzothiazol-2-ylidene]propanamide?
The canonical SMILES for 3-(benzenesulfonyl)-N-[3-(2-ethoxyethyl)-4,7-dimethyl-1,3-benzothiazol-2-ylidene]propanamide is CCOCCn1/c(=N/C(=O)CCS(=O)(=O)c2ccccc2)sc2c(C)ccc(C)c21.
What is the InChIKey of 3-(benzenesulfonyl)-N-[3-(2-ethoxyethyl)-4,7-dimethyl-1,3-benzothiazol-2-ylidene]propanamide?
The InChIKey is QYJDBSLLZSXYSD-FCQUAONHSA-N. The full InChI is InChI=1S/C22H26N2O4S2/c1-4-28-14-13-24-20-16(2)10-11-17(3)21(20)29-22(24)23-19(25)12-15-30(26,27)18-8-6-5-7-9-18/h5-11H,4,12-15H2,1-3H3/b23-22-.
What are the key properties of 3-(benzenesulfonyl)-N-[3-(2-ethoxyethyl)-4,7-dimethyl-1,3-benzothiazol-2-ylidene]propanamide?
3-(benzenesulfonyl)-N-[3-(2-ethoxyethyl)-4,7-dimethyl-1,3-benzothiazol-2-ylidene]propanamide has a molecular weight of 446.59 g/mol, XLogP of 3.65, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-N-[3-(2-ethoxyethyl)-4,7-dimethyl-1,3-benzothiazol-2-ylidene]propanamide is sourced from PubChem (CID 42387908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).