3-(benzenesulfonyl)-N-[3-(2-ethoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]propanamide

C22H26N2O4S2 — CID 42387912

IUPAC3-(benzenesulfonyl)-N-[3-(2-ethoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]propanamide
SMILESCCOCCn1/c(=N/C(=O)CCS(=O)(=O)c2ccccc2)sc2c(C)cc(C)cc21
InChIInChI=1S/C22H26N2O4S2/c1-4-28-12-11-24-19-15-16(2)14-17(3)21(19)29-22(24)23-20(25)10-13-30(26,27)18-8-6-5-7-9-18/h5-9,14-15H,4,10-13H2,1-3H3/b23-22-
InChIKeyORWBXPMMARPHPJ-FCQUAONHSA-N
MW446.59 g/mol
LogP3.65
Rot. Bonds8

About 3-(benzenesulfonyl)-N-[3-(2-ethoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]propanamide

3-(benzenesulfonyl)-N-[3-(2-ethoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]propanamide (PubChem CID 42387912) has the molecular formula C22H26N2O4S2 and a molecular weight of 446.59 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-N-[3-(2-ethoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]propanamide.

Molecular Properties

Compound Name3-(benzenesulfonyl)-N-[3-(2-ethoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]propanamide
PubChem CID42387912
Molecular FormulaC22H26N2O4S2
Molecular Weight446.59 g/mol
Exact Mass446.13
IUPAC Name3-(benzenesulfonyl)-N-[3-(2-ethoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]propanamide
SMILESCCOCCn1/c(=N/C(=O)CCS(=O)(=O)c2ccccc2)sc2c(C)cc(C)cc21
InChIInChI=1S/C22H26N2O4S2/c1-4-28-12-11-24-19-15-16(2)14-17(3)21(19)29-22(24)23-20(25)10-13-30(26,27)18-8-6-5-7-9-18/h5-9,14-15H,4,10-13H2,1-3H3/b23-22-
InChIKeyORWBXPMMARPHPJ-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

ethyl 2-[2-[3-(benzenesulfonyl)propanoylimino]-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate
CID 42387901
3-(benzenesulfonyl)-N-[3-(2-ethoxyethyl)-4,7-dimethyl-1,3-benzothiazol-2-ylidene]propanamide
CID 42387908
3-(benzenesulfonyl)-N-[7-chloro-3-(2-ethoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]propanamide
CID 42387905
4-benzylsulfanyl-N-[3-(2-ethoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]butanamide
CID 121055339
2-(benzenesulfonyl)-N-(3-ethyl-5,7-dimethyl-1,3-benzothiazol-2-ylidene)acetamide
CID 7523693
3-(4-methoxyphenyl)sulfonyl-N-(3,5,7-trimethyl-1,3-benzothiazol-2-ylidene)propanamide
CID 41324106
N-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-(4-fluorophenyl)sulfonylpropanamide
CID 41125993
3-(4-chlorophenyl)sulfonyl-N-(3,5,7-trimethyl-1,3-benzothiazol-2-ylidene)propanamide
CID 40951695
2-chloro-N-[3-(2-ethoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]benzamide
CID 41202345
2-(4-chlorophenoxy)-N-[3-(2-ethoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]acetamide
CID 41202829
N-[3-(2-ethoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]-3-(4-methoxyphenyl)sulfanylpropanamide
CID 25408250
3-(benzenesulfonyl)-N-(5,6-dimethyl-3-propyl-1,3-benzothiazol-2-ylidene)propanamide
CID 40697651

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-N-[3-(2-ethoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]propanamide?
The IUPAC name of 3-(benzenesulfonyl)-N-[3-(2-ethoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]propanamide (CID 42387912) is 3-(benzenesulfonyl)-N-[3-(2-ethoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]propanamide.
What is the SMILES notation for 3-(benzenesulfonyl)-N-[3-(2-ethoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]propanamide?
The canonical SMILES for 3-(benzenesulfonyl)-N-[3-(2-ethoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]propanamide is CCOCCn1/c(=N/C(=O)CCS(=O)(=O)c2ccccc2)sc2c(C)cc(C)cc21.
What is the InChIKey of 3-(benzenesulfonyl)-N-[3-(2-ethoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]propanamide?
The InChIKey is ORWBXPMMARPHPJ-FCQUAONHSA-N. The full InChI is InChI=1S/C22H26N2O4S2/c1-4-28-12-11-24-19-15-16(2)14-17(3)21(19)29-22(24)23-20(25)10-13-30(26,27)18-8-6-5-7-9-18/h5-9,14-15H,4,10-13H2,1-3H3/b23-22-.
What are the key properties of 3-(benzenesulfonyl)-N-[3-(2-ethoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]propanamide?
3-(benzenesulfonyl)-N-[3-(2-ethoxyethyl)-5,7-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)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]propanamide is sourced from PubChem (CID 42387912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).